2.2.2

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
• Ozone has correct multiplicity