From 68092b1246b9f2c8f2e5faf4c9471b9d833db00e Mon Sep 17 00:00:00 2001 From: MRJD Date: Mon, 8 Jan 2024 23:33:07 +0100 Subject: [PATCH] Added more basis sets and found weird bug for larger basis sets --- Cargo.toml | 6 +- data/basis/6-311g.gbs | 915 ++++++ data/basis/def2-qzvp.gbs | 5726 +++++++++++++++++++++++++++++++++++++ data/basis/def2-svp.gbs | 1199 +------- data/basis/def2-tzvp.gbs | 1197 -------- data/basis/def2-tzvpp.gbs | 1197 -------- src/basisset/mod.rs | 16 +- src/calc_type/mod.rs | 91 +- src/calc_type/rhf.rs | 462 +-- src/main.rs | 12 +- 10 files changed, 6811 insertions(+), 4010 deletions(-) create mode 100644 data/basis/6-311g.gbs create mode 100644 data/basis/def2-qzvp.gbs diff --git a/Cargo.toml b/Cargo.toml index 0680d29..91a53ae 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -20,8 +20,12 @@ boys = "0.1.0" getset = "0.1.2" rayon = "1.8.0" + # [package.metadata.docs.rs] # rustdoc-args = [ # "--html-in-header", # ".cargo/registry/src/github.com-1ecc6299db9ec823/katex-doc-0.1.0/katex.html", -# ] \ No newline at end of file + +[profile.release] +lto = true +strip = true diff --git a/data/basis/6-311g.gbs b/data/basis/6-311g.gbs new file mode 100644 index 0000000..6e720a1 --- /dev/null +++ b/data/basis/6-311g.gbs @@ -0,0 +1,915 @@ +spherical + +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +**** +H 0 +S 3 1.00 + 33.86500 0.0254938 + 5.094790 0.190373 + 1.158790 0.852161 +S 1 1.00 + 0.325840 1.000000 +S 1 1.00 + 0.102741 1.000000 +**** +He 0 +S 3 1.00 + 98.12430 0.0287452 + 14.76890 0.208061 + 3.318830 0.837635 +S 1 1.00 + 0.874047 1.000000 +S 1 1.00 + 0.244564 1.000000 +**** +Li 0 +S 6 1.00 + 900.4600 0.00228704 + 134.4330 0.0176350 + 30.43650 0.0873434 + 8.626390 0.2809770 + 2.483320 0.6587410 + 0.303179 0.118712 +SP 3 1.00 + 4.868900 0.0933293 0.0327661 + 0.856924 0.9430450 0.1597920 + 0.243227 -0.00279827 0.8856670 +SP 1 1.00 + 0.0635070 1.000000 1.000000 +SP 1 1.00 + 0.0243683 1.000000 1.000000 +**** +Be 0 +S 6 1.00 + 1682.800 0.00228574 + 251.7150 0.0175938 + 57.41160 0.0863315 + 16.51710 0.2818350 + 4.853640 0.6405940 + 0.626863 0.1444670 +SP 3 1.00 + 8.309380 0.108621 0.0361344 + 1.740750 0.927301 0.216958 + 0.485816 -0.00297169 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Basis Set Exchange +! Version v0.9.1 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVP +! Description: def2-QZVP +! Role: orbital +! 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diff --git a/data/basis/def2-svp.gbs b/data/basis/def2-svp.gbs index 4425ffb..3c7bff2 100644 --- a/data/basis/def2-svp.gbs +++ b/data/basis/def2-svp.gbs @@ -3356,1201 +3356,4 @@ F 1 1.00 2.1000000 1.0000000 F 1 1.00 0.4180600 1.0000000 -**** - -RB 0 -RB-ECP 3 28 -f potential - 1 -2 3.8431140 -12.3169000 -s-f potential - 3 -2 5.0365510 89.5001980 -2 1.9708490 0.4937610 -2 3.8431140 12.3169000 -p-f potential - 3 -2 4.2583410 58.5689740 -2 1.4707090 0.4317910 -2 3.8431140 12.3169000 -d-f potential - 3 -2 3.0231270 26.2248980 -2 0.6503830 0.9628390 -2 3.8431140 12.3169000 -SR 0 -SR-ECP 3 28 -f potential - 1 -2 4.6339750 -15.8059920 -s-f potential - 3 -2 7.4000740 135.4794300 -2 3.6063790 17.5344630 -2 4.6339750 15.8059920 -p-f potential - 3 -2 6.4848680 88.3597090 -2 3.2880530 15.3943720 -2 4.6339750 15.8059920 -d-f potential - 3 -2 4.6228410 29.8889870 -2 2.2469040 6.6594140 -2 4.6339750 15.8059920 -Y 0 -Y-ECP 3 28 -f potential - 2 -2 6.5842120 -19.12219811 -2 3.2921060 -2.43637543 -s-f 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53.14346600 -2 5.90826700 9.17922300 -2 5.59432200 13.24025300 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -TE 0 -TE-ECP 3 28 -f potential - 2 -2 15.20616800 -15.74545000 -2 15.20170200 -20.74244800 -s-f potential - 4 -2 16.81447300 281.04584300 -2 8.79352600 61.62065600 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -p-f potential - 6 -2 14.87780100 67.44946400 -2 14.26973100 134.90430400 -2 8.72443500 14.68954700 -2 8.29151500 29.41506300 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -d-f potential - 6 -2 15.20500800 35.43205700 -2 15.22584800 53.13568700 -2 6.07176900 9.06980200 -2 5.80476000 13.12230400 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -I 0 -I-ECP 3 28 -f potential - 4 -2 19.45860900 -21.84204000 -2 19.34926000 -28.46819100 -2 4.82376700 -0.24371300 -2 4.88431500 -0.32080400 -s-f potential - 7 -2 40.01583500 49.99429300 -2 17.42974700 281.02531700 -2 9.00548400 61.57332600 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 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14.66330000 -2 8.55900300 29.35473000 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -d-f potential - 10 -2 15.18560000 35.43690800 -2 14.28450000 53.19577200 -2 7.12188900 9.04623200 -2 6.99196300 13.22368100 -2 0.62394600 0.08485300 -2 0.64728400 0.04415500 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -CS 0 -CS-ECP 3 46 -f potential - 1 -2 3.1232690 -28.8843090 -s-f potential - 3 -2 4.0797500 84.5477300 -2 2.4174060 16.6541730 -2 3.1232690 28.8843090 -p-f potential - 3 -2 5.5140800 157.0490590 -2 2.1603160 26.4233070 -2 3.1232690 28.8843090 -d-f potential - 3 -2 1.8074100 13.1727530 -2 0.8581820 3.3428330 -2 3.1232690 28.8843090 -BA 0 -BA-ECP 3 46 -f potential - 1 -2 3.5894650 -33.4731740 -s-f potential - 3 -2 9.5269860 427.8458160 -2 4.4875100 204.4175300 -2 3.5894650 33.4731740 -p-f potential - 3 -2 8.3159300 293.6058640 -2 4.2922170 294.1933160 -2 3.5894650 33.4731740 -d-f potential - 3 -2 5.9161080 112.5504020 -2 2.8748420 181.7826210 -2 3.5894650 33.4731740 -LA 0 -LA-ECP 3 46 -f potential - 1 -2 4.0286000 -36.0100160 -s-f potential - 3 -2 3.3099000 91.9321770 -2 1.6550000 -3.7887640 -2 4.0286000 36.0100160 -p-f potential - 3 -2 2.8368000 63.7594860 -2 1.4184000 -0.6479580 -2 4.0286000 36.0100160 -d-f potential - 3 -2 2.0213000 36.1161730 -2 1.0107000 0.2191140 -2 4.0286000 36.0100160 -CE 0 -CE-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 20.13782900 580.08345700 -p-h potential - 1 -2 15.99848200 310.30283300 -d-h potential - 1 -2 14.97418700 167.81394400 -f-h potential - 1 -2 23.40245500 -49.39022900 -g-h potential - 1 -2 16.57055300 -21.33187900 -PR 0 -PR-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 20.76627800 577.57312200 -p-h potential - 1 -2 16.07844800 295.78584600 -d-h potential - 1 -2 14.70508900 150.86705500 -f-h potential - 1 -2 23.37896900 -48.73676600 -g-h potential - 1 -2 17.44713800 -22.32948800 -ND 0 -ND-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 21.35226700 574.37098000 -p-h potential - 1 -2 16.11926500 280.94644000 -d-h potential - 1 -2 14.49410300 138.67062700 -f-h potential - 1 -2 23.18386000 -47.52266800 -g-h potential - 1 -2 18.34417400 -23.34458700 -PM 0 -PM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 21.94286500 575.39574900 -p-h potential - 1 -2 16.55516100 281.70451400 -d-h potential - 1 -2 13.96030800 123.52473700 -f-h potential - 1 -2 24.03354600 -50.74151100 -g-h potential - 1 -2 19.26024500 -24.37251000 -SM 0 -SM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 22.34447100 572.98533200 -p-h potential - 1 -2 16.69459000 272.35914500 -d-h potential - 1 -2 13.72770500 115.29390000 -f-h potential - 1 -2 24.05909200 -51.10839200 -g-h potential - 1 -2 20.19724900 -25.42188500 -EU 0 -EU-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 23.47138400 607.65933100 -p-h potential - 1 -2 16.77247900 264.38547600 -d-h potential - 1 -2 13.98134300 115.38137500 -f-h potential - 1 -2 23.96288800 -49.40079400 -g-h potential - 1 -2 21.23245800 -26.74827300 -GD 0 -GD-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 24.60215100 637.20086900 -p-h potential - 1 -2 16.88925000 261.68960100 -d-h potential - 1 -2 13.64335800 106.85653300 -f-h potential - 1 -2 24.12691700 -50.68359000 -g-h potential - 1 -2 22.13188700 -27.57963000 -TB 0 -TB-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 24.95295600 668.59715500 -p-h potential - 1 -2 17.61089900 266.98047500 -d-h potential - 1 -2 12.97600900 97.50659600 -f-h potential - 1 -2 24.24886900 -52.17575700 -g-h potential - 1 -2 23.13067200 -28.69426800 -DY 0 -DY-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 26.42958600 705.67122100 -p-h potential - 1 -2 17.31703400 254.86698900 -d-h potential - 1 -2 12.91359900 95.04518700 -f-h potential - 1 -2 24.90787800 -54.57409300 -g-h potential - 1 -2 24.14875300 -29.82827700 -HO 0 -HO-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 28.39725700 755.70313600 -p-h potential - 1 -2 17.43863300 253.55199800 -d-h potential - 1 -2 12.43421200 89.63567700 -f-h potential - 1 -2 25.38701000 -55.48203600 -g-h potential - 1 -2 25.18850100 -30.99112500 -ER 0 -ER-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 29.79859200 800.95287600 -p-h potential - 1 -2 18.11423700 262.01986900 -d-h potential - 1 -2 11.36958700 80.17055200 -f-h potential - 1 -2 21.82123300 -42.33628500 -g-h potential - 1 -2 26.25073500 -32.18527800 -TM 0 -TM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 31.14412200 845.51074300 -p-h potential - 1 -2 18.09235300 258.58523900 -d-h potential - 1 -2 11.46915900 80.72905900 -f-h potential - 1 -2 23.60554400 -48.70126600 -g-h potential - 1 -2 27.32978100 -33.39549600 -YB 0 -YB-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 32.42448400 891.01377700 -p-h potential - 1 -2 18.65623200 264.03695300 -d-h potential - 1 -2 10.49022200 73.92391900 -f-h potential - 1 -2 20.77418300 -39.59217300 -g-h potential - 1 -2 28.43102800 -34.63863800 -LU 0 -LU-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 35.16209700 989.99558400 -p-h potential - 1 -2 19.46440200 278.86565200 -d-h potential - 1 -2 10.00686500 71.00917800 -f-h potential - 1 -2 23.51793200 -47.40589000 -g-h potential - 1 -2 29.41223800 -35.55714600 -HF 0 -HF-ECP 3 60 -f potential - 1 -2 1.78576984 10.04672251 -s-f potential - 3 -2 14.76995900 1499.28471073 -2 7.38497940 40.28210136 -2 1.78576984 -10.04672251 -p-f potential - 3 -2 9.84948950 397.73300533 -2 4.92474450 19.31640586 -2 1.78576984 -10.04672251 -d-f potential - 3 -2 6.09675640 101.32980526 -2 3.04837820 5.87343821 -2 1.78576984 -10.04672251 -TA 0 -TA-ECP 3 60 -f potential - 1 -2 2.01788111 12.01796094 -s-f potential - 3 -2 14.54640770 1345.88064703 -2 7.27320380 36.76680620 -2 2.01788111 -12.01796094 -p-f potential - 3 -2 9.93556529 378.42530145 -2 4.96778243 22.29309086 -2 2.01788111 -12.01796094 -d-f potential - 3 -2 6.34737691 104.88395571 -2 3.17368846 8.75584805 -2 2.01788111 -12.01796094 -W 0 -W-ECP 3 60 -f potential - 1 -2 2.25888846 14.15257947 -s-f potential - 3 -2 14.32285640 1192.39588226 -2 7.16142810 32.52293315 -2 2.25888846 -14.15257947 -p-f potential - 3 -2 10.02164110 359.03196711 -2 5.01082040 24.03038019 -2 2.25888846 -14.15257947 -d-f potential - 3 -2 6.59799743 108.30134897 -2 3.29899871 10.98252827 -2 2.25888846 -14.15257947 -RE 0 -RE-ECP 3 60 -f potential - 1 -2 2.50865059 16.44985227 -s-f potential - 3 -2 14.09930510 1038.95157226 -2 7.04965250 29.56173830 -2 2.50865059 -16.44985227 -p-f potential - 3 -2 10.10771690 339.54350965 -2 5.05385830 24.91369646 -2 2.50865059 -16.44985227 -d-f potential - 3 -2 6.84861794 111.69965275 -2 3.42430897 12.62432927 -2 2.50865059 -16.44985227 -OS 0 -OS-ECP 3 60 -f potential - 1 -2 2.76707510 18.90945701 -s-f potential - 3 -2 13.87575390 885.40571914 -2 6.93787690 25.96704014 -2 2.76707510 -18.90945701 -p-f potential - 3 -2 10.19379260 320.08390185 -2 5.09689620 26.14876493 -2 2.76707510 -18.90945701 -d-f potential - 3 -2 7.09923846 115.04484313 -2 3.54961923 13.62257457 -2 2.76707510 -18.90945701 -IR 0 -IR-ECP 3 60 -f potential - 1 -2 3.03407192 21.53103107 -s-f potential - 3 -2 13.65220260 732.26919978 -2 6.82610130 26.48472087 -2 3.03407192 -21.53103107 -p-f potential - 3 -2 10.27986840 299.48947357 -2 5.13993410 26.46623354 -2 3.03407192 -21.53103107 -d-f potential - 3 -2 7.34985897 124.45759451 -2 3.67492949 14.03599518 -2 3.03407192 -21.53103107 -PT 0 -PT-ECP 3 60 -f potential - 1 -2 3.30956857 24.31437573 -s-f potential - 3 -2 13.42865130 579.22386092 -2 6.71432560 29.66949062 -2 3.30956857 -24.31437573 -p-f potential - 3 -2 10.36594420 280.86077422 -2 5.18297210 26.74538204 -2 3.30956857 -24.31437573 -d-f potential - 3 -2 7.60047949 120.39644429 -2 3.80023974 15.81092058 -2 3.30956857 -24.31437573 -AU 0 -AU-ECP 3 60 -f potential - 2 -2 4.78982000 30.49008890 -2 2.39491000 5.17107381 -s-f potential - 4 -2 13.20510000 426.84667920 -2 6.60255000 37.00708285 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -p-f potential - 4 -2 10.45202000 261.19958038 -2 5.22601000 26.96249604 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -d-f potential - 4 -2 7.85110000 124.79066561 -2 3.92555000 16.30072573 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -HG 0 -HG-ECP 3 60 -f potential - 1 -2 3.88579112 30.36499643 -s-f potential - 3 -2 12.98154870 275.73721174 -2 6.49077440 49.08921249 -2 3.88579112 -30.36499643 -p-f potential - 3 -2 10.53809580 241.54007398 -2 5.26904790 27.39659081 -2 3.88579112 -30.36499643 -d-f potential - 3 -2 8.10172051 127.86700761 -2 4.05086026 16.60831151 -2 3.88579112 -30.36499643 -TL 0 -TL-ECP 3 60 -f potential - 4 -2 5.62639900 15.82548800 -2 5.54895200 21.10402100 -2 2.87494600 2.91512700 -2 2.82145100 3.89690300 -s-f potential - 6 -2 12.16780500 281.28466300 -2 8.29490900 62.43425100 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -p-f potential - 8 -2 7.15149200 4.63340800 -2 5.17286500 9.34175600 -2 9.89107200 72.29925300 -2 9.00339100 144.55803700 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -d-f potential - 8 -2 7.13021800 35.94303900 -2 6.92690600 53.90959300 -2 5.41757000 10.38193900 -2 5.13868100 15.58382200 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -PB 0 -PB-ECP 3 60 -f potential - 2 -2 3.88751200 12.20989200 -2 3.81196300 16.19029100 -s-f potential - 4 -2 12.29630300 281.28549900 -2 8.63263400 62.52021700 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -p-f potential - 6 -2 10.24179000 72.27689700 -2 8.92417600 144.59108300 -2 6.58134200 4.75869300 -2 6.25540300 9.94062100 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -d-f potential - 6 -2 7.75433600 35.84850700 -2 7.72028100 53.72434200 -2 4.97026400 10.11525600 -2 4.56378900 14.83373100 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -BI 0 -BI-ECP 3 60 -f potential - 2 -2 4.21454600 13.71338300 -2 4.13340000 18.19430800 -s-f potential - 4 -2 13.04309000 283.26422700 -2 8.22168200 62.47195900 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -p-f potential - 6 -2 10.46777700 72.00149900 -2 9.11890100 144.00227700 -2 6.75479100 5.00794500 -2 6.25259200 9.99155000 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -d-f potential - 6 -2 8.08147400 36.39625900 -2 7.89059500 54.59766400 -2 4.95555600 9.98429400 -2 4.70455900 14.98148500 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -PO 0 -PO-ECP 3 60 -f potential - 4 -2 5.01327000 17.42829500 -2 4.98464000 23.38035300 -2 1.32676000 0.16339200 -2 1.52875800 0.32456600 -s-f potential - 6 -2 13.27722700 283.24470600 -2 8.39951800 62.39646100 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -p-f potential - 8 -2 10.66568200 71.99171600 -2 9.28375300 143.97187100 -2 6.87274900 4.94961500 -2 6.32615000 9.74049900 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -d-f potential - 8 -2 8.21486600 36.37838300 -2 8.00869600 54.56271500 -2 5.05522700 9.88949900 -2 4.78255300 14.69387700 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -AT 0 -AT-ECP 3 60 -f potential - 4 -2 5.81216300 19.87019800 -2 5.75371500 26.41645200 -2 2.51347200 0.99497000 -2 2.53626100 1.49070100 -s-f potential - 7 -2 30.20083200 49.95715800 -2 13.61230600 283.21037100 -2 8.52934000 62.28105200 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -p-f potential - 8 -2 10.85406500 71.98237100 -2 9.46822900 143.90353200 -2 7.03111400 4.87175900 -2 6.14385800 8.98305900 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -d-f potential - 8 -2 8.31351500 36.36323700 -2 7.99896500 54.54897000 -2 5.17996600 9.77628500 -2 4.94222600 14.26475500 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -RN 0 -RN-ECP 3 60 -f potential - 4 -2 6.34857100 21.79729000 -2 6.29594900 28.94680500 -2 2.88211800 1.44736500 -2 2.90804800 2.17796400 -s-f potential - 7 -2 30.15124200 49.96555100 -2 14.52124100 283.07000000 -2 8.05203800 62.00287000 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 -p-f potential - 8 -2 11.00994200 71.96911900 -2 9.61762500 143.86055900 -2 7.33600800 4.71476100 -2 6.40625300 9.01306500 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 -d-f potential - 8 -2 8.36922000 36.36836500 -2 8.11697500 54.55176100 -2 5.35365600 9.63448700 -2 5.09721200 14.38790200 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 +**** \ No newline at end of file diff --git a/data/basis/def2-tzvp.gbs b/data/basis/def2-tzvp.gbs index d658fee..554f31e 100644 --- a/data/basis/def2-tzvp.gbs +++ b/data/basis/def2-tzvp.gbs @@ -4108,1200 +4108,3 @@ F 1 1.00 F 1 1.00 0.4180600 1.0000000 **** - -RB 0 -RB-ECP 3 28 -f potential - 1 -2 3.8431140 -12.3169000 -s-f potential - 3 -2 5.0365510 89.5001980 -2 1.9708490 0.4937610 -2 3.8431140 12.3169000 -p-f potential - 3 -2 4.2583410 58.5689740 -2 1.4707090 0.4317910 -2 3.8431140 12.3169000 -d-f potential - 3 -2 3.0231270 26.2248980 -2 0.6503830 0.9628390 -2 3.8431140 12.3169000 -SR 0 -SR-ECP 3 28 -f potential - 1 -2 4.6339750 -15.8059920 -s-f potential - 3 -2 7.4000740 135.4794300 -2 3.6063790 17.5344630 -2 4.6339750 15.8059920 -p-f potential - 3 -2 6.4848680 88.3597090 -2 3.2880530 15.3943720 -2 4.6339750 15.8059920 -d-f potential - 3 -2 4.6228410 29.8889870 -2 2.2469040 6.6594140 -2 4.6339750 15.8059920 -Y 0 -Y-ECP 3 28 -f potential - 2 -2 6.5842120 -19.12219811 -2 3.2921060 -2.43637543 -s-f potential - 4 -2 7.4880494 135.15384412 -2 3.7440247 15.55244130 -2 6.5842120 19.12219811 -2 3.2921060 2.43637543 -p-f potential - 4 -2 6.4453772 87.78499167 -2 3.2226886 11.56406599 -2 6.5842120 19.12219811 -2 3.2921060 2.43637543 -d-f potential - 4 -2 4.6584472 29.70100072 -2 2.3292236 5.53996847 -2 6.5842120 19.12219811 -2 3.2921060 2.43637543 -ZR 0 -ZR-ECP 3 28 -f potential - 2 -2 7.5400000 -21.09377605 -2 3.7700000 -3.08069427 -s-f potential - 4 -2 8.2000000 150.26759106 -2 4.0897278 18.97621650 -2 7.5400000 21.09377605 -2 3.7700000 3.08069427 -p-f potential - 4 -2 7.1100000 99.62212372 -2 3.5967980 14.16873329 -2 7.5400000 21.09377605 -2 3.7700000 3.08069427 -d-f potential - 4 -2 5.3500000 35.04512355 -2 2.4918215 6.11125948 -2 7.5400000 21.09377605 -2 3.7700000 3.08069427 -NB 0 -NB-ECP 3 28 -f potential - 2 -2 8.4900000 -22.92954996 -2 4.2500000 -3.66630986 -s-f potential - 4 -2 8.9000000 165.17914349 -2 4.4300000 21.99297437 -2 8.4900000 22.92954996 -2 4.2500000 3.66630986 -p-f potential - 4 -2 7.7700000 111.79441445 -2 3.9600000 16.63348326 -2 8.4900000 22.92954996 -2 4.2500000 3.66630986 -d-f potential - 4 -2 6.0500000 38.11224880 -2 2.8400000 8.03916727 -2 8.4900000 22.92954996 -2 4.2500000 3.66630986 -MO 0 -MO-ECP 3 28 -f potential - 2 -2 9.4500000 -24.80517707 -2 4.7200000 -4.15378155 -s-f potential - 4 -2 9.7145938 180.10310850 -2 4.6805004 24.99722791 -2 9.4500000 24.80517707 -2 4.7200000 4.15378155 -p-f potential - 4 -2 8.1421366 123.77275231 -2 4.6259863 19.53022800 -2 9.4500000 24.80517707 -2 4.7200000 4.15378155 -d-f potential - 4 -2 6.6184148 48.37502229 -2 3.2487516 8.89205274 -2 9.4500000 24.80517707 -2 4.7200000 4.15378155 -TC 0 -TC-ECP 3 28 -f potential - 2 -2 10.4000000 -26.56244747 -2 5.2000000 -4.58568054 -s-f potential - 4 -2 10.4223462 195.15916591 -2 5.0365160 28.09260333 -2 10.4000000 26.56244747 -2 5.2000000 4.58568054 -p-f potential - 4 -2 8.9504494 135.28456622 -2 4.8544394 21.80650430 -2 10.4000000 26.56244747 -2 5.2000000 4.58568054 -d-f potential - 4 -2 6.9456968 54.32972942 -2 3.9705849 11.15506795 -2 10.4000000 26.56244747 -2 5.2000000 4.58568054 -RU 0 -RU-ECP 3 28 -f potential - 2 -2 11.3600000 -28.34061627 -2 5.6800000 -4.94462923 -s-f potential - 4 -2 11.1052693 209.82297122 -2 5.4147454 30.65472642 -2 11.3600000 28.34061627 -2 5.6800000 4.94462923 -p-f potential - 4 -2 9.7712707 146.33618228 -2 5.0739908 24.12787723 -2 11.3600000 28.34061627 -2 5.6800000 4.94462923 -d-f potential - 4 -2 7.6714231 67.51589667 -2 4.1365647 9.87010415 -2 11.3600000 28.34061627 -2 5.6800000 4.94462923 -RH 0 -RH-ECP 3 28 -f potential - 2 -2 12.3100000 -30.09345572 -2 6.1600000 -5.21848192 -s-f potential - 4 -2 11.7200000 225.34775353 -2 5.8200000 32.82318898 -2 12.3100000 30.09345572 -2 6.1600000 5.21848192 -p-f potential - 4 -2 10.4200000 158.70941159 -2 5.4500000 26.44410049 -2 12.3100000 30.09345572 -2 6.1600000 5.21848192 -d-f potential - 4 -2 8.8200000 62.75862572 -2 3.8700000 10.97871947 -2 12.3100000 30.09345572 -2 6.1600000 5.21848192 -PD 0 -PD-ECP 3 28 -f potential - 2 -2 13.2700000 -31.92955431 -2 6.6300000 -5.39821694 -s-f potential - 4 -2 12.4300000 240.22904033 -2 6.1707594 35.17194347 -2 13.2700000 31.92955431 -2 6.6300000 5.39821694 -p-f potential - 4 -2 11.0800000 170.41727605 -2 5.8295541 28.47213287 -2 13.2700000 31.92955431 -2 6.6300000 5.39821694 -d-f potential - 4 -2 9.5100000 69.01384488 -2 4.1397811 11.75086158 -2 13.2700000 31.92955431 -2 6.6300000 5.39821694 -AG 0 -AG-ECP 3 28 -f potential - 2 -2 14.2200000 -33.68992012 -2 7.1100000 -5.53112021 -s-f potential - 4 -2 13.1300000 255.13936452 -2 6.5100000 36.86612154 -2 14.2200000 33.68992012 -2 7.1100000 5.53112021 -p-f potential - 4 -2 11.7400000 182.18186871 -2 6.2000000 30.35775148 -2 14.2200000 33.68992012 -2 7.1100000 5.53112021 -d-f potential - 4 -2 10.2100000 73.71926087 -2 4.3800000 12.50211712 -2 14.2200000 33.68992012 -2 7.1100000 5.53112021 -CD 0 -CD-ECP 3 28 -f potential - 2 -2 15.1847957 -35.47662555 -2 7.5923978 -5.61767685 -s-f potential - 4 -2 13.8358689 270.00948324 -2 6.8572704 38.76730798 -2 15.1847957 35.47662555 -2 7.5923978 5.61767685 -p-f potential - 4 -2 12.4049710 193.82962939 -2 6.5677995 31.89652523 -2 15.1847957 35.47662555 -2 7.5923978 5.61767685 -d-f potential - 4 -2 10.8969253 79.19364700 -2 4.6411649 13.23082674 -2 15.1847957 35.47662555 -2 7.5923978 5.61767685 -IN 0 -IN-ECP 3 28 -f potential - 2 -2 12.53905600 -13.72807800 -2 12.55256100 -18.20686600 -s-f potential - 4 -2 15.39282200 281.12235000 -2 8.05586400 61.90147000 -2 12.53905600 13.72807800 -2 12.55256100 18.20686600 -p-f potential - 6 -2 13.92867200 67.46215400 -2 13.34723400 134.94925000 -2 7.61413200 14.74614000 -2 7.31836500 29.63926200 -2 12.53905600 13.72807800 -2 12.55256100 18.20686600 -d-f potential - 6 -2 14.03471500 35.49325400 -2 14.51161600 53.17877300 -2 5.55055000 9.17728100 -2 5.05941500 12.39241000 -2 12.53905600 13.72807800 -2 12.55256100 18.20686600 -SN 0 -SN-ECP 3 28 -f potential - 2 -2 12.28234800 -12.57633300 -2 12.27215000 -16.59594400 -s-f potential - 4 -2 17.42041400 279.98868200 -2 7.63115500 62.37781000 -2 12.28234800 12.57633300 -2 12.27215000 16.59594400 -p-f potential - 6 -2 16.13102400 66.16252300 -2 15.62807700 132.17439600 -2 7.32560800 16.33941700 -2 6.94251900 32.48895900 -2 12.28234800 12.57633300 -2 12.27215000 16.59594400 -d-f potential - 6 -2 15.51497600 36.38744100 -2 15.18816000 54.50784100 -2 5.45602400 8.69682300 -2 5.36310500 12.84020800 -2 12.28234800 12.57633300 -2 12.27215000 16.59594400 -SB 0 -SB-ECP 3 28 -f potential - 2 -2 14.44497800 -15.36680100 -2 14.44929500 -20.29613800 -s-f potential - 4 -2 16.33086500 281.07158100 -2 8.55654200 61.71660400 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -p-f potential - 6 -2 14.47033700 67.45738000 -2 13.81619400 134.93350300 -2 8.42492400 14.71634400 -2 8.09272800 29.51851200 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -d-f potential - 6 -2 14.88633100 35.44781500 -2 15.14631900 53.14346600 -2 5.90826700 9.17922300 -2 5.59432200 13.24025300 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -TE 0 -TE-ECP 3 28 -f potential - 2 -2 15.20616800 -15.74545000 -2 15.20170200 -20.74244800 -s-f potential - 4 -2 16.81447300 281.04584300 -2 8.79352600 61.62065600 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -p-f potential - 6 -2 14.87780100 67.44946400 -2 14.26973100 134.90430400 -2 8.72443500 14.68954700 -2 8.29151500 29.41506300 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -d-f potential - 6 -2 15.20500800 35.43205700 -2 15.22584800 53.13568700 -2 6.07176900 9.06980200 -2 5.80476000 13.12230400 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -I 0 -I-ECP 3 28 -f potential - 4 -2 19.45860900 -21.84204000 -2 19.34926000 -28.46819100 -2 4.82376700 -0.24371300 -2 4.88431500 -0.32080400 -s-f potential - 7 -2 40.01583500 49.99429300 -2 17.42974700 281.02531700 -2 9.00548400 61.57332600 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 4.82376700 0.24371300 -2 4.88431500 0.32080400 -p-f potential - 8 -2 15.35546600 67.44284100 -2 14.97183300 134.88113700 -2 8.96016400 14.67505100 -2 8.25909600 29.37566600 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 4.82376700 0.24371300 -2 4.88431500 0.32080400 -d-f potential - 10 -2 15.06890800 35.43952900 -2 14.55532200 53.17605700 -2 6.71864700 9.06719500 -2 6.45639300 13.20693700 -2 1.19177900 0.08933500 -2 1.29115700 0.05238000 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 4.82376700 0.24371300 -2 4.88431500 0.32080400 -XE 0 -XE-ECP 3 28 -f potential - 4 -2 20.88155700 -23.08929500 -2 20.78344300 -30.07447500 -2 5.25338900 -0.28822700 -2 5.36118800 -0.38692400 -s-f potential - 7 -2 40.00518400 49.99796200 -2 17.81221400 281.01330300 -2 9.30415000 61.53825500 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -p-f potential - 8 -2 15.70177200 67.43914200 -2 15.25860800 134.87471100 -2 9.29218400 14.66330000 -2 8.55900300 29.35473000 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -d-f potential - 10 -2 15.18560000 35.43690800 -2 14.28450000 53.19577200 -2 7.12188900 9.04623200 -2 6.99196300 13.22368100 -2 0.62394600 0.08485300 -2 0.64728400 0.04415500 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -CS 0 -CS-ECP 3 46 -f potential - 1 -2 3.1232690 -28.8843090 -s-f potential - 3 -2 4.0797500 84.5477300 -2 2.4174060 16.6541730 -2 3.1232690 28.8843090 -p-f potential - 3 -2 5.5140800 157.0490590 -2 2.1603160 26.4233070 -2 3.1232690 28.8843090 -d-f potential - 3 -2 1.8074100 13.1727530 -2 0.8581820 3.3428330 -2 3.1232690 28.8843090 -BA 0 -BA-ECP 3 46 -f potential - 1 -2 3.5894650 -33.4731740 -s-f potential - 3 -2 9.5269860 427.8458160 -2 4.4875100 204.4175300 -2 3.5894650 33.4731740 -p-f potential - 3 -2 8.3159300 293.6058640 -2 4.2922170 294.1933160 -2 3.5894650 33.4731740 -d-f potential - 3 -2 5.9161080 112.5504020 -2 2.8748420 181.7826210 -2 3.5894650 33.4731740 -LA 0 -LA-ECP 3 46 -f potential - 1 -2 4.0286000 -36.0100160 -s-f potential - 3 -2 3.3099000 91.9321770 -2 1.6550000 -3.7887640 -2 4.0286000 36.0100160 -p-f potential - 3 -2 2.8368000 63.7594860 -2 1.4184000 -0.6479580 -2 4.0286000 36.0100160 -d-f potential - 3 -2 2.0213000 36.1161730 -2 1.0107000 0.2191140 -2 4.0286000 36.0100160 -CE 0 -CE-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 20.13782900 580.08345700 -p-h potential - 1 -2 15.99848200 310.30283300 -d-h potential - 1 -2 14.97418700 167.81394400 -f-h potential - 1 -2 23.40245500 -49.39022900 -g-h potential - 1 -2 16.57055300 -21.33187900 -PR 0 -PR-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 20.76627800 577.57312200 -p-h potential - 1 -2 16.07844800 295.78584600 -d-h potential - 1 -2 14.70508900 150.86705500 -f-h potential - 1 -2 23.37896900 -48.73676600 -g-h potential - 1 -2 17.44713800 -22.32948800 -ND 0 -ND-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 21.35226700 574.37098000 -p-h potential - 1 -2 16.11926500 280.94644000 -d-h potential - 1 -2 14.49410300 138.67062700 -f-h potential - 1 -2 23.18386000 -47.52266800 -g-h potential - 1 -2 18.34417400 -23.34458700 -PM 0 -PM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 21.94286500 575.39574900 -p-h potential - 1 -2 16.55516100 281.70451400 -d-h potential - 1 -2 13.96030800 123.52473700 -f-h potential - 1 -2 24.03354600 -50.74151100 -g-h potential - 1 -2 19.26024500 -24.37251000 -SM 0 -SM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 22.34447100 572.98533200 -p-h potential - 1 -2 16.69459000 272.35914500 -d-h potential - 1 -2 13.72770500 115.29390000 -f-h potential - 1 -2 24.05909200 -51.10839200 -g-h potential - 1 -2 20.19724900 -25.42188500 -EU 0 -EU-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 23.47138400 607.65933100 -p-h potential - 1 -2 16.77247900 264.38547600 -d-h potential - 1 -2 13.98134300 115.38137500 -f-h potential - 1 -2 23.96288800 -49.40079400 -g-h potential - 1 -2 21.23245800 -26.74827300 -GD 0 -GD-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 24.60215100 637.20086900 -p-h potential - 1 -2 16.88925000 261.68960100 -d-h potential - 1 -2 13.64335800 106.85653300 -f-h potential - 1 -2 24.12691700 -50.68359000 -g-h potential - 1 -2 22.13188700 -27.57963000 -TB 0 -TB-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 24.95295600 668.59715500 -p-h potential - 1 -2 17.61089900 266.98047500 -d-h potential - 1 -2 12.97600900 97.50659600 -f-h potential - 1 -2 24.24886900 -52.17575700 -g-h potential - 1 -2 23.13067200 -28.69426800 -DY 0 -DY-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 26.42958600 705.67122100 -p-h potential - 1 -2 17.31703400 254.86698900 -d-h potential - 1 -2 12.91359900 95.04518700 -f-h potential - 1 -2 24.90787800 -54.57409300 -g-h potential - 1 -2 24.14875300 -29.82827700 -HO 0 -HO-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 28.39725700 755.70313600 -p-h potential - 1 -2 17.43863300 253.55199800 -d-h potential - 1 -2 12.43421200 89.63567700 -f-h potential - 1 -2 25.38701000 -55.48203600 -g-h potential - 1 -2 25.18850100 -30.99112500 -ER 0 -ER-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 29.79859200 800.95287600 -p-h potential - 1 -2 18.11423700 262.01986900 -d-h potential - 1 -2 11.36958700 80.17055200 -f-h potential - 1 -2 21.82123300 -42.33628500 -g-h potential - 1 -2 26.25073500 -32.18527800 -TM 0 -TM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 31.14412200 845.51074300 -p-h potential - 1 -2 18.09235300 258.58523900 -d-h potential - 1 -2 11.46915900 80.72905900 -f-h potential - 1 -2 23.60554400 -48.70126600 -g-h potential - 1 -2 27.32978100 -33.39549600 -YB 0 -YB-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 32.42448400 891.01377700 -p-h potential - 1 -2 18.65623200 264.03695300 -d-h potential - 1 -2 10.49022200 73.92391900 -f-h potential - 1 -2 20.77418300 -39.59217300 -g-h potential - 1 -2 28.43102800 -34.63863800 -LU 0 -LU-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 35.16209700 989.99558400 -p-h potential - 1 -2 19.46440200 278.86565200 -d-h potential - 1 -2 10.00686500 71.00917800 -f-h potential - 1 -2 23.51793200 -47.40589000 -g-h potential - 1 -2 29.41223800 -35.55714600 -HF 0 -HF-ECP 3 60 -f potential - 1 -2 1.78576984 10.04672251 -s-f potential - 3 -2 14.76995900 1499.28471073 -2 7.38497940 40.28210136 -2 1.78576984 -10.04672251 -p-f potential - 3 -2 9.84948950 397.73300533 -2 4.92474450 19.31640586 -2 1.78576984 -10.04672251 -d-f potential - 3 -2 6.09675640 101.32980526 -2 3.04837820 5.87343821 -2 1.78576984 -10.04672251 -TA 0 -TA-ECP 3 60 -f potential - 1 -2 2.01788111 12.01796094 -s-f potential - 3 -2 14.54640770 1345.88064703 -2 7.27320380 36.76680620 -2 2.01788111 -12.01796094 -p-f potential - 3 -2 9.93556529 378.42530145 -2 4.96778243 22.29309086 -2 2.01788111 -12.01796094 -d-f potential - 3 -2 6.34737691 104.88395571 -2 3.17368846 8.75584805 -2 2.01788111 -12.01796094 -W 0 -W-ECP 3 60 -f potential - 1 -2 2.25888846 14.15257947 -s-f potential - 3 -2 14.32285640 1192.39588226 -2 7.16142810 32.52293315 -2 2.25888846 -14.15257947 -p-f potential - 3 -2 10.02164110 359.03196711 -2 5.01082040 24.03038019 -2 2.25888846 -14.15257947 -d-f potential - 3 -2 6.59799743 108.30134897 -2 3.29899871 10.98252827 -2 2.25888846 -14.15257947 -RE 0 -RE-ECP 3 60 -f potential - 1 -2 2.50865059 16.44985227 -s-f potential - 3 -2 14.09930510 1038.95157226 -2 7.04965250 29.56173830 -2 2.50865059 -16.44985227 -p-f potential - 3 -2 10.10771690 339.54350965 -2 5.05385830 24.91369646 -2 2.50865059 -16.44985227 -d-f potential - 3 -2 6.84861794 111.69965275 -2 3.42430897 12.62432927 -2 2.50865059 -16.44985227 -OS 0 -OS-ECP 3 60 -f potential - 1 -2 2.76707510 18.90945701 -s-f potential - 3 -2 13.87575390 885.40571914 -2 6.93787690 25.96704014 -2 2.76707510 -18.90945701 -p-f potential - 3 -2 10.19379260 320.08390185 -2 5.09689620 26.14876493 -2 2.76707510 -18.90945701 -d-f potential - 3 -2 7.09923846 115.04484313 -2 3.54961923 13.62257457 -2 2.76707510 -18.90945701 -IR 0 -IR-ECP 3 60 -f potential - 1 -2 3.03407192 21.53103107 -s-f potential - 3 -2 13.65220260 732.26919978 -2 6.82610130 26.48472087 -2 3.03407192 -21.53103107 -p-f potential - 3 -2 10.27986840 299.48947357 -2 5.13993410 26.46623354 -2 3.03407192 -21.53103107 -d-f potential - 3 -2 7.34985897 124.45759451 -2 3.67492949 14.03599518 -2 3.03407192 -21.53103107 -PT 0 -PT-ECP 3 60 -f potential - 1 -2 3.30956857 24.31437573 -s-f potential - 3 -2 13.42865130 579.22386092 -2 6.71432560 29.66949062 -2 3.30956857 -24.31437573 -p-f potential - 3 -2 10.36594420 280.86077422 -2 5.18297210 26.74538204 -2 3.30956857 -24.31437573 -d-f potential - 3 -2 7.60047949 120.39644429 -2 3.80023974 15.81092058 -2 3.30956857 -24.31437573 -AU 0 -AU-ECP 3 60 -f potential - 2 -2 4.78982000 30.49008890 -2 2.39491000 5.17107381 -s-f potential - 4 -2 13.20510000 426.84667920 -2 6.60255000 37.00708285 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -p-f potential - 4 -2 10.45202000 261.19958038 -2 5.22601000 26.96249604 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -d-f potential - 4 -2 7.85110000 124.79066561 -2 3.92555000 16.30072573 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -HG 0 -HG-ECP 3 60 -f potential - 1 -2 3.88579112 30.36499643 -s-f potential - 3 -2 12.98154870 275.73721174 -2 6.49077440 49.08921249 -2 3.88579112 -30.36499643 -p-f potential - 3 -2 10.53809580 241.54007398 -2 5.26904790 27.39659081 -2 3.88579112 -30.36499643 -d-f potential - 3 -2 8.10172051 127.86700761 -2 4.05086026 16.60831151 -2 3.88579112 -30.36499643 -TL 0 -TL-ECP 3 60 -f potential - 4 -2 5.62639900 15.82548800 -2 5.54895200 21.10402100 -2 2.87494600 2.91512700 -2 2.82145100 3.89690300 -s-f potential - 6 -2 12.16780500 281.28466300 -2 8.29490900 62.43425100 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -p-f potential - 8 -2 7.15149200 4.63340800 -2 5.17286500 9.34175600 -2 9.89107200 72.29925300 -2 9.00339100 144.55803700 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -d-f potential - 8 -2 7.13021800 35.94303900 -2 6.92690600 53.90959300 -2 5.41757000 10.38193900 -2 5.13868100 15.58382200 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -PB 0 -PB-ECP 3 60 -f potential - 2 -2 3.88751200 12.20989200 -2 3.81196300 16.19029100 -s-f potential - 4 -2 12.29630300 281.28549900 -2 8.63263400 62.52021700 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -p-f potential - 6 -2 10.24179000 72.27689700 -2 8.92417600 144.59108300 -2 6.58134200 4.75869300 -2 6.25540300 9.94062100 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -d-f potential - 6 -2 7.75433600 35.84850700 -2 7.72028100 53.72434200 -2 4.97026400 10.11525600 -2 4.56378900 14.83373100 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -BI 0 -BI-ECP 3 60 -f potential - 2 -2 4.21454600 13.71338300 -2 4.13340000 18.19430800 -s-f potential - 4 -2 13.04309000 283.26422700 -2 8.22168200 62.47195900 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -p-f potential - 6 -2 10.46777700 72.00149900 -2 9.11890100 144.00227700 -2 6.75479100 5.00794500 -2 6.25259200 9.99155000 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -d-f potential - 6 -2 8.08147400 36.39625900 -2 7.89059500 54.59766400 -2 4.95555600 9.98429400 -2 4.70455900 14.98148500 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -PO 0 -PO-ECP 3 60 -f potential - 4 -2 5.01327000 17.42829500 -2 4.98464000 23.38035300 -2 1.32676000 0.16339200 -2 1.52875800 0.32456600 -s-f potential - 6 -2 13.27722700 283.24470600 -2 8.39951800 62.39646100 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -p-f potential - 8 -2 10.66568200 71.99171600 -2 9.28375300 143.97187100 -2 6.87274900 4.94961500 -2 6.32615000 9.74049900 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -d-f potential - 8 -2 8.21486600 36.37838300 -2 8.00869600 54.56271500 -2 5.05522700 9.88949900 -2 4.78255300 14.69387700 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -AT 0 -AT-ECP 3 60 -f potential - 4 -2 5.81216300 19.87019800 -2 5.75371500 26.41645200 -2 2.51347200 0.99497000 -2 2.53626100 1.49070100 -s-f potential - 7 -2 30.20083200 49.95715800 -2 13.61230600 283.21037100 -2 8.52934000 62.28105200 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -p-f potential - 8 -2 10.85406500 71.98237100 -2 9.46822900 143.90353200 -2 7.03111400 4.87175900 -2 6.14385800 8.98305900 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -d-f potential - 8 -2 8.31351500 36.36323700 -2 7.99896500 54.54897000 -2 5.17996600 9.77628500 -2 4.94222600 14.26475500 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -RN 0 -RN-ECP 3 60 -f potential - 4 -2 6.34857100 21.79729000 -2 6.29594900 28.94680500 -2 2.88211800 1.44736500 -2 2.90804800 2.17796400 -s-f potential - 7 -2 30.15124200 49.96555100 -2 14.52124100 283.07000000 -2 8.05203800 62.00287000 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 -p-f potential - 8 -2 11.00994200 71.96911900 -2 9.61762500 143.86055900 -2 7.33600800 4.71476100 -2 6.40625300 9.01306500 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 -d-f potential - 8 -2 8.36922000 36.36836500 -2 8.11697500 54.55176100 -2 5.35365600 9.63448700 -2 5.09721200 14.38790200 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 diff --git a/data/basis/def2-tzvpp.gbs b/data/basis/def2-tzvpp.gbs index 1ad8c32..df8d8cd 100644 --- a/data/basis/def2-tzvpp.gbs +++ b/data/basis/def2-tzvpp.gbs @@ -4310,1200 +4310,3 @@ F 1 1.00 F 1 1.00 0.4180600 1.0000000 **** - -RB 0 -RB-ECP 3 28 -f potential - 1 -2 3.8431140 -12.3169000 -s-f potential - 3 -2 5.0365510 89.5001980 -2 1.9708490 0.4937610 -2 3.8431140 12.3169000 -p-f potential - 3 -2 4.2583410 58.5689740 -2 1.4707090 0.4317910 -2 3.8431140 12.3169000 -d-f potential - 3 -2 3.0231270 26.2248980 -2 0.6503830 0.9628390 -2 3.8431140 12.3169000 -SR 0 -SR-ECP 3 28 -f potential - 1 -2 4.6339750 -15.8059920 -s-f potential - 3 -2 7.4000740 135.4794300 -2 3.6063790 17.5344630 -2 4.6339750 15.8059920 -p-f potential - 3 -2 6.4848680 88.3597090 -2 3.2880530 15.3943720 -2 4.6339750 15.8059920 -d-f potential - 3 -2 4.6228410 29.8889870 -2 2.2469040 6.6594140 -2 4.6339750 15.8059920 -Y 0 -Y-ECP 3 28 -f potential - 2 -2 6.5842120 -19.12219811 -2 3.2921060 -2.43637543 -s-f potential - 4 -2 7.4880494 135.15384412 -2 3.7440247 15.55244130 -2 6.5842120 19.12219811 -2 3.2921060 2.43637543 -p-f potential - 4 -2 6.4453772 87.78499167 -2 3.2226886 11.56406599 -2 6.5842120 19.12219811 -2 3.2921060 2.43637543 -d-f potential - 4 -2 4.6584472 29.70100072 -2 2.3292236 5.53996847 -2 6.5842120 19.12219811 -2 3.2921060 2.43637543 -ZR 0 -ZR-ECP 3 28 -f potential - 2 -2 7.5400000 -21.09377605 -2 3.7700000 -3.08069427 -s-f potential - 4 -2 8.2000000 150.26759106 -2 4.0897278 18.97621650 -2 7.5400000 21.09377605 -2 3.7700000 3.08069427 -p-f potential - 4 -2 7.1100000 99.62212372 -2 3.5967980 14.16873329 -2 7.5400000 21.09377605 -2 3.7700000 3.08069427 -d-f potential - 4 -2 5.3500000 35.04512355 -2 2.4918215 6.11125948 -2 7.5400000 21.09377605 -2 3.7700000 3.08069427 -NB 0 -NB-ECP 3 28 -f potential - 2 -2 8.4900000 -22.92954996 -2 4.2500000 -3.66630986 -s-f potential - 4 -2 8.9000000 165.17914349 -2 4.4300000 21.99297437 -2 8.4900000 22.92954996 -2 4.2500000 3.66630986 -p-f potential - 4 -2 7.7700000 111.79441445 -2 3.9600000 16.63348326 -2 8.4900000 22.92954996 -2 4.2500000 3.66630986 -d-f potential - 4 -2 6.0500000 38.11224880 -2 2.8400000 8.03916727 -2 8.4900000 22.92954996 -2 4.2500000 3.66630986 -MO 0 -MO-ECP 3 28 -f potential - 2 -2 9.4500000 -24.80517707 -2 4.7200000 -4.15378155 -s-f potential - 4 -2 9.7145938 180.10310850 -2 4.6805004 24.99722791 -2 9.4500000 24.80517707 -2 4.7200000 4.15378155 -p-f potential - 4 -2 8.1421366 123.77275231 -2 4.6259863 19.53022800 -2 9.4500000 24.80517707 -2 4.7200000 4.15378155 -d-f potential - 4 -2 6.6184148 48.37502229 -2 3.2487516 8.89205274 -2 9.4500000 24.80517707 -2 4.7200000 4.15378155 -TC 0 -TC-ECP 3 28 -f potential - 2 -2 10.4000000 -26.56244747 -2 5.2000000 -4.58568054 -s-f potential - 4 -2 10.4223462 195.15916591 -2 5.0365160 28.09260333 -2 10.4000000 26.56244747 -2 5.2000000 4.58568054 -p-f potential - 4 -2 8.9504494 135.28456622 -2 4.8544394 21.80650430 -2 10.4000000 26.56244747 -2 5.2000000 4.58568054 -d-f potential - 4 -2 6.9456968 54.32972942 -2 3.9705849 11.15506795 -2 10.4000000 26.56244747 -2 5.2000000 4.58568054 -RU 0 -RU-ECP 3 28 -f potential - 2 -2 11.3600000 -28.34061627 -2 5.6800000 -4.94462923 -s-f potential - 4 -2 11.1052693 209.82297122 -2 5.4147454 30.65472642 -2 11.3600000 28.34061627 -2 5.6800000 4.94462923 -p-f potential - 4 -2 9.7712707 146.33618228 -2 5.0739908 24.12787723 -2 11.3600000 28.34061627 -2 5.6800000 4.94462923 -d-f potential - 4 -2 7.6714231 67.51589667 -2 4.1365647 9.87010415 -2 11.3600000 28.34061627 -2 5.6800000 4.94462923 -RH 0 -RH-ECP 3 28 -f potential - 2 -2 12.3100000 -30.09345572 -2 6.1600000 -5.21848192 -s-f potential - 4 -2 11.7200000 225.34775353 -2 5.8200000 32.82318898 -2 12.3100000 30.09345572 -2 6.1600000 5.21848192 -p-f potential - 4 -2 10.4200000 158.70941159 -2 5.4500000 26.44410049 -2 12.3100000 30.09345572 -2 6.1600000 5.21848192 -d-f potential - 4 -2 8.8200000 62.75862572 -2 3.8700000 10.97871947 -2 12.3100000 30.09345572 -2 6.1600000 5.21848192 -PD 0 -PD-ECP 3 28 -f potential - 2 -2 13.2700000 -31.92955431 -2 6.6300000 -5.39821694 -s-f potential - 4 -2 12.4300000 240.22904033 -2 6.1707594 35.17194347 -2 13.2700000 31.92955431 -2 6.6300000 5.39821694 -p-f potential - 4 -2 11.0800000 170.41727605 -2 5.8295541 28.47213287 -2 13.2700000 31.92955431 -2 6.6300000 5.39821694 -d-f potential - 4 -2 9.5100000 69.01384488 -2 4.1397811 11.75086158 -2 13.2700000 31.92955431 -2 6.6300000 5.39821694 -AG 0 -AG-ECP 3 28 -f potential - 2 -2 14.2200000 -33.68992012 -2 7.1100000 -5.53112021 -s-f potential - 4 -2 13.1300000 255.13936452 -2 6.5100000 36.86612154 -2 14.2200000 33.68992012 -2 7.1100000 5.53112021 -p-f potential - 4 -2 11.7400000 182.18186871 -2 6.2000000 30.35775148 -2 14.2200000 33.68992012 -2 7.1100000 5.53112021 -d-f potential - 4 -2 10.2100000 73.71926087 -2 4.3800000 12.50211712 -2 14.2200000 33.68992012 -2 7.1100000 5.53112021 -CD 0 -CD-ECP 3 28 -f potential - 2 -2 15.1847957 -35.47662555 -2 7.5923978 -5.61767685 -s-f potential - 4 -2 13.8358689 270.00948324 -2 6.8572704 38.76730798 -2 15.1847957 35.47662555 -2 7.5923978 5.61767685 -p-f potential - 4 -2 12.4049710 193.82962939 -2 6.5677995 31.89652523 -2 15.1847957 35.47662555 -2 7.5923978 5.61767685 -d-f potential - 4 -2 10.8969253 79.19364700 -2 4.6411649 13.23082674 -2 15.1847957 35.47662555 -2 7.5923978 5.61767685 -IN 0 -IN-ECP 3 28 -f potential - 2 -2 12.53905600 -13.72807800 -2 12.55256100 -18.20686600 -s-f potential - 4 -2 15.39282200 281.12235000 -2 8.05586400 61.90147000 -2 12.53905600 13.72807800 -2 12.55256100 18.20686600 -p-f potential - 6 -2 13.92867200 67.46215400 -2 13.34723400 134.94925000 -2 7.61413200 14.74614000 -2 7.31836500 29.63926200 -2 12.53905600 13.72807800 -2 12.55256100 18.20686600 -d-f potential - 6 -2 14.03471500 35.49325400 -2 14.51161600 53.17877300 -2 5.55055000 9.17728100 -2 5.05941500 12.39241000 -2 12.53905600 13.72807800 -2 12.55256100 18.20686600 -SN 0 -SN-ECP 3 28 -f potential - 2 -2 12.28234800 -12.57633300 -2 12.27215000 -16.59594400 -s-f potential - 4 -2 17.42041400 279.98868200 -2 7.63115500 62.37781000 -2 12.28234800 12.57633300 -2 12.27215000 16.59594400 -p-f potential - 6 -2 16.13102400 66.16252300 -2 15.62807700 132.17439600 -2 7.32560800 16.33941700 -2 6.94251900 32.48895900 -2 12.28234800 12.57633300 -2 12.27215000 16.59594400 -d-f potential - 6 -2 15.51497600 36.38744100 -2 15.18816000 54.50784100 -2 5.45602400 8.69682300 -2 5.36310500 12.84020800 -2 12.28234800 12.57633300 -2 12.27215000 16.59594400 -SB 0 -SB-ECP 3 28 -f potential - 2 -2 14.44497800 -15.36680100 -2 14.44929500 -20.29613800 -s-f potential - 4 -2 16.33086500 281.07158100 -2 8.55654200 61.71660400 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -p-f potential - 6 -2 14.47033700 67.45738000 -2 13.81619400 134.93350300 -2 8.42492400 14.71634400 -2 8.09272800 29.51851200 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -d-f potential - 6 -2 14.88633100 35.44781500 -2 15.14631900 53.14346600 -2 5.90826700 9.17922300 -2 5.59432200 13.24025300 -2 14.44497800 15.36680100 -2 14.44929500 20.29613800 -TE 0 -TE-ECP 3 28 -f potential - 2 -2 15.20616800 -15.74545000 -2 15.20170200 -20.74244800 -s-f potential - 4 -2 16.81447300 281.04584300 -2 8.79352600 61.62065600 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -p-f potential - 6 -2 14.87780100 67.44946400 -2 14.26973100 134.90430400 -2 8.72443500 14.68954700 -2 8.29151500 29.41506300 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -d-f potential - 6 -2 15.20500800 35.43205700 -2 15.22584800 53.13568700 -2 6.07176900 9.06980200 -2 5.80476000 13.12230400 -2 15.20616800 15.74545000 -2 15.20170200 20.74244800 -I 0 -I-ECP 3 28 -f potential - 4 -2 19.45860900 -21.84204000 -2 19.34926000 -28.46819100 -2 4.82376700 -0.24371300 -2 4.88431500 -0.32080400 -s-f potential - 7 -2 40.01583500 49.99429300 -2 17.42974700 281.02531700 -2 9.00548400 61.57332600 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 4.82376700 0.24371300 -2 4.88431500 0.32080400 -p-f potential - 8 -2 15.35546600 67.44284100 -2 14.97183300 134.88113700 -2 8.96016400 14.67505100 -2 8.25909600 29.37566600 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 4.82376700 0.24371300 -2 4.88431500 0.32080400 -d-f potential - 10 -2 15.06890800 35.43952900 -2 14.55532200 53.17605700 -2 6.71864700 9.06719500 -2 6.45639300 13.20693700 -2 1.19177900 0.08933500 -2 1.29115700 0.05238000 -2 19.45860900 21.84204000 -2 19.34926000 28.46819100 -2 4.82376700 0.24371300 -2 4.88431500 0.32080400 -XE 0 -XE-ECP 3 28 -f potential - 4 -2 20.88155700 -23.08929500 -2 20.78344300 -30.07447500 -2 5.25338900 -0.28822700 -2 5.36118800 -0.38692400 -s-f potential - 7 -2 40.00518400 49.99796200 -2 17.81221400 281.01330300 -2 9.30415000 61.53825500 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -p-f potential - 8 -2 15.70177200 67.43914200 -2 15.25860800 134.87471100 -2 9.29218400 14.66330000 -2 8.55900300 29.35473000 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -d-f potential - 10 -2 15.18560000 35.43690800 -2 14.28450000 53.19577200 -2 7.12188900 9.04623200 -2 6.99196300 13.22368100 -2 0.62394600 0.08485300 -2 0.64728400 0.04415500 -2 20.88155700 23.08929500 -2 20.78344300 30.07447500 -2 5.25338900 0.28822700 -2 5.36118800 0.38692400 -CS 0 -CS-ECP 3 46 -f potential - 1 -2 3.1232690 -28.8843090 -s-f potential - 3 -2 4.0797500 84.5477300 -2 2.4174060 16.6541730 -2 3.1232690 28.8843090 -p-f potential - 3 -2 5.5140800 157.0490590 -2 2.1603160 26.4233070 -2 3.1232690 28.8843090 -d-f potential - 3 -2 1.8074100 13.1727530 -2 0.8581820 3.3428330 -2 3.1232690 28.8843090 -BA 0 -BA-ECP 3 46 -f potential - 1 -2 3.5894650 -33.4731740 -s-f potential - 3 -2 9.5269860 427.8458160 -2 4.4875100 204.4175300 -2 3.5894650 33.4731740 -p-f potential - 3 -2 8.3159300 293.6058640 -2 4.2922170 294.1933160 -2 3.5894650 33.4731740 -d-f potential - 3 -2 5.9161080 112.5504020 -2 2.8748420 181.7826210 -2 3.5894650 33.4731740 -LA 0 -LA-ECP 3 46 -f potential - 1 -2 4.0286000 -36.0100160 -s-f potential - 3 -2 3.3099000 91.9321770 -2 1.6550000 -3.7887640 -2 4.0286000 36.0100160 -p-f potential - 3 -2 2.8368000 63.7594860 -2 1.4184000 -0.6479580 -2 4.0286000 36.0100160 -d-f potential - 3 -2 2.0213000 36.1161730 -2 1.0107000 0.2191140 -2 4.0286000 36.0100160 -CE 0 -CE-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 20.13782900 580.08345700 -p-h potential - 1 -2 15.99848200 310.30283300 -d-h potential - 1 -2 14.97418700 167.81394400 -f-h potential - 1 -2 23.40245500 -49.39022900 -g-h potential - 1 -2 16.57055300 -21.33187900 -PR 0 -PR-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 20.76627800 577.57312200 -p-h potential - 1 -2 16.07844800 295.78584600 -d-h potential - 1 -2 14.70508900 150.86705500 -f-h potential - 1 -2 23.37896900 -48.73676600 -g-h potential - 1 -2 17.44713800 -22.32948800 -ND 0 -ND-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 21.35226700 574.37098000 -p-h potential - 1 -2 16.11926500 280.94644000 -d-h potential - 1 -2 14.49410300 138.67062700 -f-h potential - 1 -2 23.18386000 -47.52266800 -g-h potential - 1 -2 18.34417400 -23.34458700 -PM 0 -PM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 21.94286500 575.39574900 -p-h potential - 1 -2 16.55516100 281.70451400 -d-h potential - 1 -2 13.96030800 123.52473700 -f-h potential - 1 -2 24.03354600 -50.74151100 -g-h potential - 1 -2 19.26024500 -24.37251000 -SM 0 -SM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 22.34447100 572.98533200 -p-h potential - 1 -2 16.69459000 272.35914500 -d-h potential - 1 -2 13.72770500 115.29390000 -f-h potential - 1 -2 24.05909200 -51.10839200 -g-h potential - 1 -2 20.19724900 -25.42188500 -EU 0 -EU-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 23.47138400 607.65933100 -p-h potential - 1 -2 16.77247900 264.38547600 -d-h potential - 1 -2 13.98134300 115.38137500 -f-h potential - 1 -2 23.96288800 -49.40079400 -g-h potential - 1 -2 21.23245800 -26.74827300 -GD 0 -GD-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 24.60215100 637.20086900 -p-h potential - 1 -2 16.88925000 261.68960100 -d-h potential - 1 -2 13.64335800 106.85653300 -f-h potential - 1 -2 24.12691700 -50.68359000 -g-h potential - 1 -2 22.13188700 -27.57963000 -TB 0 -TB-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 24.95295600 668.59715500 -p-h potential - 1 -2 17.61089900 266.98047500 -d-h potential - 1 -2 12.97600900 97.50659600 -f-h potential - 1 -2 24.24886900 -52.17575700 -g-h potential - 1 -2 23.13067200 -28.69426800 -DY 0 -DY-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 26.42958600 705.67122100 -p-h potential - 1 -2 17.31703400 254.86698900 -d-h potential - 1 -2 12.91359900 95.04518700 -f-h potential - 1 -2 24.90787800 -54.57409300 -g-h potential - 1 -2 24.14875300 -29.82827700 -HO 0 -HO-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 28.39725700 755.70313600 -p-h potential - 1 -2 17.43863300 253.55199800 -d-h potential - 1 -2 12.43421200 89.63567700 -f-h potential - 1 -2 25.38701000 -55.48203600 -g-h potential - 1 -2 25.18850100 -30.99112500 -ER 0 -ER-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 29.79859200 800.95287600 -p-h potential - 1 -2 18.11423700 262.01986900 -d-h potential - 1 -2 11.36958700 80.17055200 -f-h potential - 1 -2 21.82123300 -42.33628500 -g-h potential - 1 -2 26.25073500 -32.18527800 -TM 0 -TM-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 31.14412200 845.51074300 -p-h potential - 1 -2 18.09235300 258.58523900 -d-h potential - 1 -2 11.46915900 80.72905900 -f-h potential - 1 -2 23.60554400 -48.70126600 -g-h potential - 1 -2 27.32978100 -33.39549600 -YB 0 -YB-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 32.42448400 891.01377700 -p-h potential - 1 -2 18.65623200 264.03695300 -d-h potential - 1 -2 10.49022200 73.92391900 -f-h potential - 1 -2 20.77418300 -39.59217300 -g-h potential - 1 -2 28.43102800 -34.63863800 -LU 0 -LU-ECP 5 28 -h potential - 1 -2 1.00000000 0.00000000 -s-h potential - 1 -2 35.16209700 989.99558400 -p-h potential - 1 -2 19.46440200 278.86565200 -d-h potential - 1 -2 10.00686500 71.00917800 -f-h potential - 1 -2 23.51793200 -47.40589000 -g-h potential - 1 -2 29.41223800 -35.55714600 -HF 0 -HF-ECP 3 60 -f potential - 1 -2 1.78576984 10.04672251 -s-f potential - 3 -2 14.76995900 1499.28471073 -2 7.38497940 40.28210136 -2 1.78576984 -10.04672251 -p-f potential - 3 -2 9.84948950 397.73300533 -2 4.92474450 19.31640586 -2 1.78576984 -10.04672251 -d-f potential - 3 -2 6.09675640 101.32980526 -2 3.04837820 5.87343821 -2 1.78576984 -10.04672251 -TA 0 -TA-ECP 3 60 -f potential - 1 -2 2.01788111 12.01796094 -s-f potential - 3 -2 14.54640770 1345.88064703 -2 7.27320380 36.76680620 -2 2.01788111 -12.01796094 -p-f potential - 3 -2 9.93556529 378.42530145 -2 4.96778243 22.29309086 -2 2.01788111 -12.01796094 -d-f potential - 3 -2 6.34737691 104.88395571 -2 3.17368846 8.75584805 -2 2.01788111 -12.01796094 -W 0 -W-ECP 3 60 -f potential - 1 -2 2.25888846 14.15257947 -s-f potential - 3 -2 14.32285640 1192.39588226 -2 7.16142810 32.52293315 -2 2.25888846 -14.15257947 -p-f potential - 3 -2 10.02164110 359.03196711 -2 5.01082040 24.03038019 -2 2.25888846 -14.15257947 -d-f potential - 3 -2 6.59799743 108.30134897 -2 3.29899871 10.98252827 -2 2.25888846 -14.15257947 -RE 0 -RE-ECP 3 60 -f potential - 1 -2 2.50865059 16.44985227 -s-f potential - 3 -2 14.09930510 1038.95157226 -2 7.04965250 29.56173830 -2 2.50865059 -16.44985227 -p-f potential - 3 -2 10.10771690 339.54350965 -2 5.05385830 24.91369646 -2 2.50865059 -16.44985227 -d-f potential - 3 -2 6.84861794 111.69965275 -2 3.42430897 12.62432927 -2 2.50865059 -16.44985227 -OS 0 -OS-ECP 3 60 -f potential - 1 -2 2.76707510 18.90945701 -s-f potential - 3 -2 13.87575390 885.40571914 -2 6.93787690 25.96704014 -2 2.76707510 -18.90945701 -p-f potential - 3 -2 10.19379260 320.08390185 -2 5.09689620 26.14876493 -2 2.76707510 -18.90945701 -d-f potential - 3 -2 7.09923846 115.04484313 -2 3.54961923 13.62257457 -2 2.76707510 -18.90945701 -IR 0 -IR-ECP 3 60 -f potential - 1 -2 3.03407192 21.53103107 -s-f potential - 3 -2 13.65220260 732.26919978 -2 6.82610130 26.48472087 -2 3.03407192 -21.53103107 -p-f potential - 3 -2 10.27986840 299.48947357 -2 5.13993410 26.46623354 -2 3.03407192 -21.53103107 -d-f potential - 3 -2 7.34985897 124.45759451 -2 3.67492949 14.03599518 -2 3.03407192 -21.53103107 -PT 0 -PT-ECP 3 60 -f potential - 1 -2 3.30956857 24.31437573 -s-f potential - 3 -2 13.42865130 579.22386092 -2 6.71432560 29.66949062 -2 3.30956857 -24.31437573 -p-f potential - 3 -2 10.36594420 280.86077422 -2 5.18297210 26.74538204 -2 3.30956857 -24.31437573 -d-f potential - 3 -2 7.60047949 120.39644429 -2 3.80023974 15.81092058 -2 3.30956857 -24.31437573 -AU 0 -AU-ECP 3 60 -f potential - 2 -2 4.78982000 30.49008890 -2 2.39491000 5.17107381 -s-f potential - 4 -2 13.20510000 426.84667920 -2 6.60255000 37.00708285 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -p-f potential - 4 -2 10.45202000 261.19958038 -2 5.22601000 26.96249604 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -d-f potential - 4 -2 7.85110000 124.79066561 -2 3.92555000 16.30072573 -2 4.78982000 -30.49008890 -2 2.39491000 -5.17107381 -HG 0 -HG-ECP 3 60 -f potential - 1 -2 3.88579112 30.36499643 -s-f potential - 3 -2 12.98154870 275.73721174 -2 6.49077440 49.08921249 -2 3.88579112 -30.36499643 -p-f potential - 3 -2 10.53809580 241.54007398 -2 5.26904790 27.39659081 -2 3.88579112 -30.36499643 -d-f potential - 3 -2 8.10172051 127.86700761 -2 4.05086026 16.60831151 -2 3.88579112 -30.36499643 -TL 0 -TL-ECP 3 60 -f potential - 4 -2 5.62639900 15.82548800 -2 5.54895200 21.10402100 -2 2.87494600 2.91512700 -2 2.82145100 3.89690300 -s-f potential - 6 -2 12.16780500 281.28466300 -2 8.29490900 62.43425100 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -p-f potential - 8 -2 7.15149200 4.63340800 -2 5.17286500 9.34175600 -2 9.89107200 72.29925300 -2 9.00339100 144.55803700 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -d-f potential - 8 -2 7.13021800 35.94303900 -2 6.92690600 53.90959300 -2 5.41757000 10.38193900 -2 5.13868100 15.58382200 -2 5.62639900 -15.82548800 -2 5.54895200 -21.10402100 -2 2.87494600 -2.91512700 -2 2.82145100 -3.89690300 -PB 0 -PB-ECP 3 60 -f potential - 2 -2 3.88751200 12.20989200 -2 3.81196300 16.19029100 -s-f potential - 4 -2 12.29630300 281.28549900 -2 8.63263400 62.52021700 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -p-f potential - 6 -2 10.24179000 72.27689700 -2 8.92417600 144.59108300 -2 6.58134200 4.75869300 -2 6.25540300 9.94062100 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -d-f potential - 6 -2 7.75433600 35.84850700 -2 7.72028100 53.72434200 -2 4.97026400 10.11525600 -2 4.56378900 14.83373100 -2 3.88751200 -12.20989200 -2 3.81196300 -16.19029100 -BI 0 -BI-ECP 3 60 -f potential - 2 -2 4.21454600 13.71338300 -2 4.13340000 18.19430800 -s-f potential - 4 -2 13.04309000 283.26422700 -2 8.22168200 62.47195900 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -p-f potential - 6 -2 10.46777700 72.00149900 -2 9.11890100 144.00227700 -2 6.75479100 5.00794500 -2 6.25259200 9.99155000 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -d-f potential - 6 -2 8.08147400 36.39625900 -2 7.89059500 54.59766400 -2 4.95555600 9.98429400 -2 4.70455900 14.98148500 -2 4.21454600 -13.71338300 -2 4.13340000 -18.19430800 -PO 0 -PO-ECP 3 60 -f potential - 4 -2 5.01327000 17.42829500 -2 4.98464000 23.38035300 -2 1.32676000 0.16339200 -2 1.52875800 0.32456600 -s-f potential - 6 -2 13.27722700 283.24470600 -2 8.39951800 62.39646100 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -p-f potential - 8 -2 10.66568200 71.99171600 -2 9.28375300 143.97187100 -2 6.87274900 4.94961500 -2 6.32615000 9.74049900 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -d-f potential - 8 -2 8.21486600 36.37838300 -2 8.00869600 54.56271500 -2 5.05522700 9.88949900 -2 4.78255300 14.69387700 -2 5.01327000 -17.42829500 -2 4.98464000 -23.38035300 -2 1.32676000 -0.16339200 -2 1.52875800 -0.32456600 -AT 0 -AT-ECP 3 60 -f potential - 4 -2 5.81216300 19.87019800 -2 5.75371500 26.41645200 -2 2.51347200 0.99497000 -2 2.53626100 1.49070100 -s-f potential - 7 -2 30.20083200 49.95715800 -2 13.61230600 283.21037100 -2 8.52934000 62.28105200 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -p-f potential - 8 -2 10.85406500 71.98237100 -2 9.46822900 143.90353200 -2 7.03111400 4.87175900 -2 6.14385800 8.98305900 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -d-f potential - 8 -2 8.31351500 36.36323700 -2 7.99896500 54.54897000 -2 5.17996600 9.77628500 -2 4.94222600 14.26475500 -2 5.81216300 -19.87019800 -2 5.75371500 -26.41645200 -2 2.51347200 -0.99497000 -2 2.53626100 -1.49070100 -RN 0 -RN-ECP 3 60 -f potential - 4 -2 6.34857100 21.79729000 -2 6.29594900 28.94680500 -2 2.88211800 1.44736500 -2 2.90804800 2.17796400 -s-f potential - 7 -2 30.15124200 49.96555100 -2 14.52124100 283.07000000 -2 8.05203800 62.00287000 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 -p-f potential - 8 -2 11.00994200 71.96911900 -2 9.61762500 143.86055900 -2 7.33600800 4.71476100 -2 6.40625300 9.01306500 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 -d-f potential - 8 -2 8.36922000 36.36836500 -2 8.11697500 54.55176100 -2 5.35365600 9.63448700 -2 5.09721200 14.38790200 -2 6.34857100 -21.79729000 -2 6.29594900 -28.94680500 -2 2.88211800 -1.44736500 -2 2.90804800 -2.17796400 diff --git a/src/basisset/mod.rs b/src/basisset/mod.rs index 14d92bc..043e509 100644 --- a/src/basisset/mod.rs +++ b/src/basisset/mod.rs @@ -8,19 +8,21 @@ use std::f64::consts::PI; #[allow(non_camel_case_types)] #[derive(Debug)] -enum BasisSetVariants { - STO_3G, - STO_6G, +enum GaussBasisSetVars { _6_31G, + _6_311_pl_pl_G_st_st, + _6_311_pl_pl_G, + _6_311_pl_pl_G_st, + _6_311_pl_G_st, _6_311G, + _6_311G_d_p, cc_pVDZ, cc_pVTZ, def2_SVP, def2_TZVP, - _6_311_plus_plus_G, - _6_311_plus_plus_G_star, - _6_311_plus_G_star, - _6_311G_d_p, + def2_TZVPP, + STO_3G, + STO_6G, } /// # Basis set diff --git a/src/calc_type/mod.rs b/src/calc_type/mod.rs index 3727202..6199f51 100644 --- a/src/calc_type/mod.rs +++ b/src/calc_type/mod.rs @@ -9,22 +9,13 @@ pub mod guess; pub mod rhf; pub mod uhf; +#[allow(non_camel_case_types)] pub(crate) enum HF_Ref { RHF_ref, UHF_ref, ROHF_ref, } -// trait HF { -// fn run_scf( -// calc_sett: &CalcSettings, -// exec_times: &mut crate::print_utils::ExecTimes, -// basis: &crate::basisset::BasisSet, -// mol: &crate::molecule::Molecule, -// ) -> SCF; -// -// } -// #[derive(Debug)] pub struct CalcSettings { pub max_scf_iter: usize, @@ -54,7 +45,7 @@ pub struct HFMatrices { S_matr: Array2, S_matr_inv_sqrt: Array2, T_matr: Array2, - V_matr: Array2, + V_ne_matr: Array2, H_core_matr: Array2, //--------------------------------- @@ -126,6 +117,84 @@ pub struct DIIS { // err_matr_pr_deq: VecDeque>, } +impl HFMatrices { + pub fn new(no_bf: usize, use_direct_scf: bool, create_beta_vars: bool) -> Self { + let eri_arr = if use_direct_scf { + None + } else { + Some(EriArr1::new(no_bf)) + }; + + let ( + C_matr_MO_beta, + C_matr_AO_beta, + P_matr_beta, + F_matr_beta, + F_matr_pr_beta, + P_matr_prev_beta, + orb_ener_beta, + ) = if create_beta_vars { + ( + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array1::::zeros(no_bf)), + ) + } else { + (None, None, None, None, None, None, None) + }; + + let (schwarz_est, delta_P_matr_alpha, delta_P_matr_beta) = if use_direct_scf { + ( + Some(Array2::::zeros((no_bf, no_bf))), + Some(Array2::::zeros((no_bf, no_bf))), + if create_beta_vars { + Some(Array2::::zeros((no_bf, no_bf))) + } else { + None + }, + ) + } else { + (None, None, None) + }; + + Self { + S_matr: Array2::::zeros((no_bf, no_bf)), + S_matr_inv_sqrt: Array2::::zeros((no_bf, no_bf)), + T_matr: Array2::::zeros((no_bf, no_bf)), + V_ne_matr: Array2::::zeros((no_bf, no_bf)), + H_core_matr: Array2::::zeros((no_bf, no_bf)), + + eri_opt: eri_arr, + + C_matr_MO_alpha: Array2::::zeros((no_bf, no_bf)), + C_matr_AO_alpha: Array2::::zeros((no_bf, no_bf)), + P_matr_alpha: Array2::::zeros((no_bf, no_bf)), + F_matr_alpha: Array2::::zeros((no_bf, no_bf)), + F_matr_pr_alpha: Array2::::zeros((no_bf, no_bf)), + P_matr_prev_alpha: Array2::::zeros((no_bf, no_bf)), + orb_ener_alpha: Array1::::zeros(no_bf), + + // UHF + C_matr_MO_beta, + C_matr_AO_beta, + P_matr_beta, + F_matr_beta, + F_matr_pr_beta, + P_matr_prev_beta, + orb_ener_beta, + + // Direct SCF + schwarz_est, + delta_P_matr_alpha, + delta_P_matr_beta, + } + } +} + impl DIIS { pub fn new(diis_settings: &DiisSettings, matr_size: [usize; 2]) -> Self { Self { diff --git a/src/calc_type/rhf.rs b/src/calc_type/rhf.rs index 62fc02b..8cbbc0f 100644 --- a/src/calc_type/rhf.rs +++ b/src/calc_type/rhf.rs @@ -26,86 +26,19 @@ pub(crate) struct RHF { } impl RHF { - pub fn init_calc(&mut self, basis: &BasisSet, calc_sett: &CalcSettings, ref_type: HF_Ref) { - let no_bf = basis.no_bf(); - let eri_arr = if calc_sett.use_direct_scf { - None - } else { - Some(EriArr1::new(no_bf)) - }; - + pub fn new(basis: &BasisSet, calc_sett: &CalcSettings, ref_type: HF_Ref) -> Self { let create_beta_vars = match ref_type { HF_Ref::RHF_ref => false, HF_Ref::UHF_ref | HF_Ref::ROHF_ref => true, }; - let ( - C_matr_MO_beta, - C_matr_AO_beta, - P_matr_beta, - F_matr_beta, - F_matr_pr_beta, - P_matr_prev_beta, - orb_ener_beta, - ) = if create_beta_vars { - ( - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array1::::zeros(no_bf)), - ) - } else { - (None, None, None, None, None, None, None) - }; - - let (schwarz_est, delta_P_matr_alpha, delta_P_matr_beta) = if calc_sett.use_direct_scf { - ( - Some(Array2::::zeros((no_bf, no_bf))), - Some(Array2::::zeros((no_bf, no_bf))), - if create_beta_vars { - Some(Array2::::zeros((no_bf, no_bf))) - } else { - None - }, - ) - } else { - (None, None, None) - }; - - self.hf_matrs = HFMatrices { - S_matr: Array2::::zeros((no_bf, no_bf)), - S_matr_inv_sqrt: Array2::::zeros((no_bf, no_bf)), - T_matr: Array2::::zeros((no_bf, no_bf)), - V_matr: Array2::::zeros((no_bf, no_bf)), - H_core_matr: Array2::::zeros((no_bf, no_bf)), - - eri_opt: eri_arr, - - C_matr_MO_alpha: Array2::::zeros((no_bf, no_bf)), - C_matr_AO_alpha: Array2::::zeros((no_bf, no_bf)), - P_matr_alpha: Array2::::zeros((no_bf, no_bf)), - F_matr_alpha: Array2::::zeros((no_bf, no_bf)), - F_matr_pr_alpha: Array2::::zeros((no_bf, no_bf)), - P_matr_prev_alpha: Array2::::zeros((no_bf, no_bf)), - orb_ener_alpha: Array1::::zeros(no_bf), - - // UHF - C_matr_MO_beta, - C_matr_AO_beta, - P_matr_beta, - F_matr_beta, - F_matr_pr_beta, - P_matr_prev_beta, - orb_ener_beta, - - // Direct SCF - schwarz_est, - delta_P_matr_alpha, - delta_P_matr_beta, - }; + Self { + hf_matrs: HFMatrices::new(basis.no_bf(), calc_sett.use_direct_scf, create_beta_vars), + E_scf_prev: 0.0, + E_scf_curr: 0.0, + E_tot_prev: 0.0, + E_tot_curr: 0.0, + } } /// ### Description @@ -211,7 +144,50 @@ impl RHF { eri } - pub fn calc_2e_int_matr_inp(eri_arr: &mut EriArr1, basis: &BasisSet) { + fn calc_1e_int_matrs_inp(&mut self, basis: &BasisSet, mol: &Molecule) { + println!("Calculating 1e integrals ..."); + + for (sh_idx1, shell1) in basis.shell_iter().enumerate() { + for sh_idx2 in 0..=sh_idx1 { + let shell2 = basis.shell(sh_idx2); + for (cgto_idx1, cgto1) in shell1.cgto_iter().enumerate() { + let mu = basis.sh_len_offset(sh_idx1) + cgto_idx1; + for (cgto_idx2, cgto2) in shell2.cgto_iter().enumerate() { + let nu = basis.sh_len_offset(sh_idx2) + cgto_idx2; + + // Overlap + self.hf_matrs.S_matr[(mu, nu)] = if mu == nu { + 1.0 + } else { + calc_overlap_int_cgto(cgto1, cgto2) + }; + self.hf_matrs.S_matr[(nu, mu)] = self.hf_matrs.S_matr[(mu, nu)]; + + // Kinetic + self.hf_matrs.T_matr[(mu, nu)] = calc_kinetic_int_cgto(cgto1, cgto2); + self.hf_matrs.T_matr[(nu, mu)] = self.hf_matrs.T_matr[(mu, nu)]; + + // Potential energy + self.hf_matrs.V_ne_matr[(mu, nu)] = calc_pot_int_cgto(cgto1, cgto2, mol); + self.hf_matrs.V_ne_matr[(nu, mu)] = self.hf_matrs.V_ne_matr[(mu, nu)]; + } + } + } + } + println!("S_matr: \n{:>12.8}", &self.hf_matrs.S_matr); + println!("T_matr: \n{:>12.8}", &self.hf_matrs.T_matr); + println!("V_matr: \n{:>12.8}", &self.hf_matrs.V_ne_matr); + + Zip::from(self.hf_matrs.T_matr.view()) + .and(self.hf_matrs.V_ne_matr.view()) + .par_map_assign_into(&mut self.hf_matrs.H_core_matr, |&t, &v| t + v); + println!("FINSIHED calculating 1e integrals ..."); + + println!("Starting orthogonalization matrix calculation ..."); + self.hf_matrs.S_matr_inv_sqrt = Self::inv_ssqrt(&self.hf_matrs.S_matr, UPLO::Upper); + } + + fn calc_2e_int_matr_inp(eri_arr: &mut EriArr1, basis: &BasisSet) { let no_shells = basis.no_shells(); for (sh_idx1, shell1) in basis.shell_iter().enumerate() { @@ -261,46 +237,6 @@ impl RHF { } } - fn calc_1e_int_matrs_inp(&mut self, basis: &BasisSet, mol: &Molecule) { - println!("Calculating 1e integrals ..."); - - for (sh_idx1, shell1) in basis.shell_iter().enumerate() { - for sh_idx2 in 0..=sh_idx1 { - let shell2 = basis.shell(sh_idx2); - for (cgto_idx1, cgto1) in shell1.cgto_iter().enumerate() { - let mu = basis.sh_len_offset(sh_idx1) + cgto_idx1; - for (cgto_idx2, cgto2) in shell2.cgto_iter().enumerate() { - let nu = basis.sh_len_offset(sh_idx2) + cgto_idx2; - - // Overlap - self.hf_matrs.S_matr[(mu, nu)] = if mu == nu { - 1.0 - } else { - calc_overlap_int_cgto(cgto1, cgto2) - }; - self.hf_matrs.S_matr[(nu, mu)] = self.hf_matrs.S_matr[(mu, nu)]; - - // Kinetic - self.hf_matrs.T_matr[(mu, nu)] = calc_kinetic_int_cgto(cgto1, cgto2); - self.hf_matrs.T_matr[(nu, mu)] = self.hf_matrs.T_matr[(mu, nu)]; - - // Potential energy - self.hf_matrs.V_matr[(mu, nu)] = calc_pot_int_cgto(cgto1, cgto2, mol); - self.hf_matrs.V_matr[(nu, mu)] = self.hf_matrs.V_matr[(mu, nu)]; - } - } - } - } - - Zip::from(self.hf_matrs.T_matr.view()) - .and(self.hf_matrs.V_matr.view()) - .par_map_assign_into(&mut self.hf_matrs.H_core_matr, |&t, &v| t + v); - println!("FINSIHED calculating 1e integrals ..."); - - println!("Starting orthogonalization matrix calculation ..."); - self.hf_matrs.S_matr_inv_sqrt = Self::inv_ssqrt(&self.hf_matrs.S_matr, UPLO::Upper); - } - fn dir_indir_scf_2e_matr(&mut self, basis: &BasisSet, calc_sett: &CalcSettings) { match calc_sett.use_direct_scf { true => { @@ -311,6 +247,17 @@ impl RHF { false => { println!("Calculating 2e integrals ..."); Self::calc_2e_int_matr_inp(self.hf_matrs.eri_opt.as_mut().unwrap(), basis); + // println!("i j k l; ijkl: val"); + // for i in 0..basis.no_bf() { + // for j in 0..basis.no_bf() { + // for k in 0..basis.no_bf() { + // for l in 0..basis.no_bf() { + // let ijkl = calc_cmp_idx(calc_cmp_idx(i, j), calc_cmp_idx(k, l)); + // println!("{:>3}{:>3}{:>3}{:>3}; {:>4}: {:>12.8}", i,j,k,l,ijkl, self.hf_matrs.eri_opt.as_ref().unwrap()[ijkl]); + // } + // } + // } + // } println!("FINSIHED calculating 2e integrals ..."); } } @@ -478,8 +425,10 @@ impl RHF { { scf.tot_scf_iter = scf_iter; scf.E_scf_conv = self.E_scf_curr; + scf.E_tot_conv = self.E_tot_curr; scf.C_matr_conv_alph = self.hf_matrs.C_matr_AO_alpha.clone(); scf.P_matr_conv_alph = self.hf_matrs.P_matr_alpha.clone(); + println!("P_matr conv:\n{:>12.8}", &self.hf_matrs.P_matr_alpha); scf.C_matr_conv_beta = None; scf.P_matr_conv_beta = None; scf.orb_E_conv_alph = self.hf_matrs.orb_ener_alpha.clone(); @@ -522,275 +471,6 @@ impl RHF { scf } - ////////////////////// BACKUP before rewrite - // /// This is the main RHF SCF function to be called and run the RHF SCF calculation - // /// ## Options: - // /// - DIIS - // /// - direct vs. indirect SCF - // #[allow(unused)] - // pub fn run_scf( - // calc_sett: &CalcSettings, - // exec_times: &mut ExecTimes, - // basis: &BasisSet, - // mol: &Molecule, - // ) -> SCF { - // print_scf_header_and_settings(&calc_sett, crate::calc_type::Reference::RHF); - // const SHOW_ALL_CONV_CRIT: bool = false; - // - // let mut is_scf_conv = false; - // let mut scf = SCF::default(); - // let mut diis: Option = if calc_sett.use_diis { - // Some(DIIS::new( - // &calc_sett.diis_sett, - // [basis.no_bf(), basis.no_bf()], - // )) - // } else { - // None - // }; - // - // let V_nuc: f64 = if mol.no_atoms() > 100 { - // mol.calc_core_potential_par() - // } else { - // mol.calc_core_potential_ser() - // }; - // - // println!("Calculating 1e integrals ..."); - // let (S_matr, H_core) = Self::calc_1e_int_matrs(basis, mol); - // println!("FINSIHED calculating 1e integrals ..."); - // - // let mut eri_opt; - // let schwarz_est_matr; - // if calc_sett.use_direct_scf { - // eri_opt = None; - // - // println!("Calculating Schwarz int estimates ..."); - // schwarz_est_matr = Some(calc_schwarz_est_int(basis)); - // println!("FINISHED Schwarz int estimates ..."); - // } else { - // schwarz_est_matr = None; - // - // println!("Calculating 2e integrals ..."); - // eri_opt = Some(Self::calc_2e_int_matr(basis)); - // println!("FINSIHED calculating 2e integrals ..."); - // } - // - // let S_matr_inv_sqrt = Self::inv_ssqrt(&S_matr, UPLO::Upper); - // - // // Init matrices for SCF loop - // let mut C_matr_AO; - // let mut C_matr_MO; - // let mut orb_ener; - // let mut E_scf_prev = 0.0; - // - // let mut P_matr = Array2::::zeros((basis.no_bf(), basis.no_bf())); - // let mut P_matr_old = P_matr.clone(); - // let mut delta_P_matr = None; - // // if calc_sett.use_direct_scf { - // // delta_P_matr = Some(P_matr.clone()); - // // } else { - // // delta_P_matr = None; - // // } - // // let mut delta_P_matr: Option> = Some(P_matr.clone()); - // - // let mut F_matr_pr; - // let mut diis_str = ""; - // - // // Initial guess -> H_core - // let mut F_matr = H_core.clone(); - // - // // Print SCF iteration Header - // match SHOW_ALL_CONV_CRIT { - // true => { - // println!( - // "{:>3} {:^20} {:^20} {:^20} {:^20} {:^20}", - // "Iter", "E_scf", "E_tot", "RMS(P)", "ΔE", "RMS(|FPS - SPF|)" - // ); - // } - // false => { - // println!( - // "{:>3} {:^20} {:^20} {:^20} {:^20}", - // "Iter", "E_scf", "E_tot", "ΔE", "RMS(|FPS - SPF|)" - // ); - // } - // } - // for scf_iter in 0..=calc_sett.max_scf_iter { - // if scf_iter == 0 { - // F_matr_pr = S_matr_inv_sqrt.dot(&F_matr).dot(&S_matr_inv_sqrt); - // - // (orb_ener, C_matr_MO) = F_matr_pr.eigh(UPLO::Upper).unwrap(); - // C_matr_AO = S_matr_inv_sqrt.dot(&C_matr_MO); - // - // Self::calc_P_matr_rhf(&mut P_matr, &C_matr_AO, basis.no_occ()); - // ///// Quick test if this is the correct SAD P_matr for H2O RHF in STO-3G basis - // // P_matr = arr2(&[ - // // [ - // // 2.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // ], - // // [ - // // 0.0000000000, - // // 2.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // ], - // // [ - // // 0.0000000000, - // // 0.0000000000, - // // 1.3333333333, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // ], - // // [ - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 1.3333333333, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // ], - // // [ - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 1.3333333333, - // // 0.0000000000, - // // 0.0000000000, - // // ], - // // [ - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 1.0000000000, - // // 0.0000000000, - // // ], - // // [ - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 0.0000000000, - // // 1.0000000000, - // // ], - // // ]); - // if calc_sett.use_direct_scf { - // delta_P_matr = Some(P_matr.clone()); - // } - // } else { - // /// direct or indirect scf - // match eri_opt { - // Some(ref eri) => { - // Self::calc_new_F_matr_ind_scf_rhf(&mut F_matr, &H_core, &P_matr, eri); - // } - // None => { - // Self::calc_new_F_matr_dir_scf_rhf( - // &mut F_matr, - // delta_P_matr.as_ref().unwrap(), - // schwarz_est_matr.as_ref().unwrap(), - // basis, - // ); - // } - // } - // let E_scf_curr = Self::calc_E_scf_rhf(&P_matr, &H_core, &F_matr); - // scf.E_tot_conv = E_scf_curr + V_nuc; - // let fps_comm = DIIS::calc_FPS_comm(&F_matr, &P_matr, &S_matr); - // - // F_matr_pr = S_matr_inv_sqrt.dot(&F_matr).dot(&S_matr_inv_sqrt); - // - // if calc_sett.use_diis { - // let repl_idx = (scf_iter - 1) % calc_sett.diis_sett.diis_max; // always start with 0 - // let err_matr = S_matr_inv_sqrt.dot(&fps_comm).dot(&S_matr_inv_sqrt); - // diis.as_mut() - // .unwrap() - // .push_to_ring_buf(&F_matr_pr, &err_matr, repl_idx); - // - // if scf_iter >= calc_sett.diis_sett.diis_min { - // let err_set_len = std::cmp::min(calc_sett.diis_sett.diis_max, scf_iter); - // F_matr_pr = diis.as_ref().unwrap().run_DIIS(err_set_len); - // diis_str = "DIIS"; - // } - // } - // - // (orb_ener, C_matr_MO) = F_matr_pr.eigh(UPLO::Upper).unwrap(); - // C_matr_AO = S_matr_inv_sqrt.dot(&C_matr_MO); - // - // let delta_E = E_scf_curr - E_scf_prev; - // let rms_comm_val = (fps_comm.par_iter().map(|x| x * x).sum::() - // / fps_comm.len() as f64) - // .sqrt(); - // if SHOW_ALL_CONV_CRIT { - // let rms_p_val = Self::calc_rms_2_matr(&P_matr, &P_matr_old.clone()); - // println!( - // "{:>3} {:>20.12} {:>20.12} {:>20.12} {:>20.12} {:>20.12}", - // scf_iter, E_scf_curr, scf.E_tot_conv, rms_p_val, delta_E, rms_comm_val - // ); - // } else { - // println!( - // "{:>3} {:>20.12} {:>20.12} {} {} {:>10} ", - // scf_iter, - // E_scf_curr, - // scf.E_tot_conv, - // fmt_f64(delta_E, 20, 8, 2), - // fmt_f64(rms_comm_val, 20, 8, 2), - // diis_str - // ); - // diis_str = ""; - // } - // - // if (delta_E.abs() < calc_sett.e_diff_thrsh) - // && (rms_comm_val < calc_sett.commu_conv_thrsh) - // { - // scf.tot_scf_iter = scf_iter; - // scf.E_scf_conv = E_scf_curr; - // scf.C_matr_conv_alph = C_matr_AO; - // scf.P_matr_conv_alph = P_matr; - // scf.C_matr_conv_beta = None; - // scf.P_matr_conv_beta = None; - // scf.orb_E_conv_alph = orb_ener.clone(); - // println!("\nSCF CONVERGED!\n"); - // is_scf_conv = true; - // break; - // } else if scf_iter == calc_sett.max_scf_iter { - // println!("\nSCF DID NOT CONVERGE!\n"); - // break; - // } - // E_scf_prev = E_scf_curr; - // P_matr_old = P_matr.clone(); - // Self::calc_P_matr_rhf(&mut P_matr, &C_matr_AO, basis.no_occ()); - // if calc_sett.use_direct_scf { - // delta_P_matr = Some((&P_matr - &P_matr_old).to_owned()); - // } - // } - // } - // - // if is_scf_conv { - // println!("{:*<55}", ""); - // println!("* {:^51} *", "FINAL RESULTS"); - // println!("{:*<55}", ""); - // println!(" {:^50}", "RHF SCF (in a.u.)"); - // println!(" {:=^50} ", ""); - // println!(" {:<25}{:>25}", "Total SCF iterations:", scf.tot_scf_iter); - // println!(" {:<25}{:>25.18}", "Final SCF energy:", scf.E_scf_conv); - // println!(" {:<25}{:>25.18}", "Final tot. energy:", scf.E_tot_conv); - // println!("{:*<55}", ""); - // } - // scf - // } - // fn calc_P_matr_rhf(P_matr: &mut Array2, C_matr: &Array2, no_occ: usize) { let C_occ = C_matr.slice(s![.., ..no_occ]); general_mat_mul(2.0_f64, &C_occ, &C_occ.t(), 0.0_f64, P_matr) @@ -1118,8 +798,7 @@ mod tests { }; let mut exec_times = ExecTimes::new(); - let mut rhf = RHF::default(); - rhf.init_calc(&basis, &calc_sett, HF_Ref::RHF_ref); + let mut rhf = RHF::new(&basis, &calc_sett, HF_Ref::RHF_ref); let _scf = rhf.run_scf(&calc_sett, &mut exec_times, &basis, &mol); println!("{:?}", _scf); } @@ -1141,8 +820,7 @@ mod tests { }; let mut exec_times = ExecTimes::new(); - let mut rhf = RHF::default(); - rhf.init_calc(&basis, &calc_sett, HF_Ref::RHF_ref); + let mut rhf = RHF::new(&basis, &calc_sett, HF_Ref::RHF_ref); let _scf = rhf.run_scf(&calc_sett, &mut exec_times, &basis, &mol); // println!("{:?}", _scf); } @@ -1164,8 +842,7 @@ mod tests { }; let mut exec_times = ExecTimes::new(); - let mut rhf = RHF::default(); - rhf.init_calc(&basis, &calc_sett, HF_Ref::RHF_ref); + let mut rhf = RHF::new(&basis, &calc_sett, HF_Ref::RHF_ref); let _scf = rhf.run_scf(&calc_sett, &mut exec_times, &basis, &mol); // println!("{:?}", _scf); } @@ -1187,8 +864,7 @@ mod tests { }; let mut exec_times = ExecTimes::new(); - let mut rhf = RHF::default(); - rhf.init_calc(&basis, &calc_sett, HF_Ref::RHF_ref); + let mut rhf = RHF::new(&basis, &calc_sett, HF_Ref::RHF_ref); let _scf = rhf.run_scf(&calc_sett, &mut exec_times, &basis, &mol); } diff --git a/src/main.rs b/src/main.rs index d52b803..14d0e44 100644 --- a/src/main.rs +++ b/src/main.rs @@ -15,7 +15,6 @@ use crate::{calc_type::HF_Ref, print_utils::print_header_logo}; use basisset::BasisSet; use calc_type::{rhf::RHF, uhf::uhf_scf_normal, CalcSettings, DiisSettings}; use molecule::Molecule; -use ndarray_linalg::krylov::R; fn main() { //################################## @@ -42,7 +41,6 @@ fn main() { //################################## // Calculation type // - exec_times.start("RHF noDIIS"); let _calc_type = HF_Ref::RHF_ref; let calc_sett = CalcSettings { @@ -57,11 +55,13 @@ fn main() { }, }; - let mut rhf = RHF::default(); - rhf.init_calc(&basis, &calc_sett, HF_Ref::RHF_ref); + exec_times.start("RHF DIIS indir"); + let mut rhf = RHF::new(&basis, &calc_sett, HF_Ref::RHF_ref); let _scf = rhf.run_scf(&calc_sett, &mut exec_times, &basis, &mol); - let _scf = uhf_scf_normal(&calc_sett, &mut exec_times, &basis, &mol); - exec_times.stop("RHF noDIIS"); + exec_times.stop("RHF DIIS indir"); + // exec_times.start("UHF DIIS indir"); + // let _scf = uhf_scf_normal(&calc_sett, &mut exec_times, &basis, &mol); + // exec_times.stop("UHF DIIS indir"); exec_times.stop("Total");