ffmulks

Now can also work with Tinker xyz files containing connectivity information (simply dropping it), with xyz files without title line, and with files with leading atomic number before atomic symbols.

Freq scaling factors from ORCA do not transfer

3

Hello again! I tried using PBEh-3c as optimisation method and that seems to work great so far. They suggest, however, to use a scaling factor of 0.95 for computing thermodynamics....

E/Z isomerisation/ double bond rotation reactions

2

Hello again, I ran into a reaction class that should be easy enough to implement but does not seem to be implemented at the moment: C/C=C/C>>C/C=C\C E/Z-isomerisation by double bond...