-
Notifications
You must be signed in to change notification settings - Fork 11
/
TODO
43 lines (37 loc) · 1.26 KB
/
TODO
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
Add functionals:
GGAs:
*) Wilson & Levy
correlation
PRB 41, 12930
*) Filatov & Thiel
correlation
IJQC 62, 603; Mol Phys 91, 847
*) From Airy gas arXiv:0906.5032
mGGAs:
*) BMK (Boese-Martin for kinetics)
*) tau-HTCH
*) becke 95 (60)
*) rTPSS arXiv:0906.5029
hybrids:
*) 409: B97-1 revised ?
*) 413: B88+B95?
hybrid meta:
*) pw6b95 (38, 51, 60)
*) mpwb1k (51, 60, 66)
*) mpw1b95 (51, 60, 66)
*) pbe1kcis (37, 67-69)
*) b1b95 (54, 60)
*) tpsslyp1w (1w class of functionals)
60: Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
51: Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
66: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
38: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A, in press.
60: Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
66: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
37: Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput., in press.
67: Rey, J.; Savin, A. Int. J. Quantum Chem. 1998, 69, 581.
68: Kreiger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A. In Electronic
Correlations and Materials Properties; Gonis, A., Kioussis, N., Eds;
Plenum: New York, 1999; p 463.
69: Toulouse, J.; Savin, A.; Adamo, C. J. Chem. Phys. 2002, 117, 1441.
54: Becke, A. D. Phys. ReV. A 1988, 38, 3098.