You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
This commit was created on GitHub.com and signed with GitHub’s verified signature.
What's Changed
General features
Optimization can be carried out with the performant Sella optimizer and also allowing the code to be used with any ASE calculator
A rewrite of some parts of the reaction_generator where it deals with product generation
Increasing robustness when many conformers fail, especially when the first one, which can happen a lot for cations
Differentiated thresholds for barrierless reactions and between L1 and L2
Allow TS to have a second imaginary frequency smaller than imagfreq_threshold parameter, also when comparing L2 to L1
H2 elimination family is extended
Rigid distance cutoff for reaction search is a parameter now
Fallback values for bondlength thresholds
Ions
Handling of cations is improved, especially cation fragments
van der Waals wells
Automatic detection using IRC product energies
Writing vdW to PESViewer input
Cluster mode
Allowing certain calculations on clusters of molecules
Detection of hydrogen bonds
VRC-TST
1-D relaxed scan of bonds is implemented with corresponding "high" level of energy evaluations
1-D rigid scans matching the relaxed one is implemented with corresponding "sample" level of energy evaluations
Sella-driven optimization of scans, including the prevention of fragment flips for symmetrically equivalent or chemically alternate cases (e.g., resonance stabilization)
Automatic placement of pivot points, even when geometrical hints are absent
Visualization of correction potential
Input writing for VRC-TST code
Some bug fixes
Symmetric bond scission's occasional bug
Enabling clean end on single well case in pes mode