Skip to content

Version 1.1.0

Choose a tag to compare

View all tags
@gorges97 gorges97 released this 12 Jun 11:41
· 12 commits to main since this release
v1.1.0
fec3ef8

-Added Option to use the double-ended growing string method (DE-GSM) from the Zimmermann group for the transition state search with the scripts gsm.orca and tm2orca.py from our fork (https://github.com/grimme-lab/molecularGSM/releases/tag/rev1)
-Removed dependence on the wB97X-3c orca input generator script when using wB97X-3c as geometry level in calculations.

Assets 3
Loading