search

chemREACT / REACT

Development of a GUI for setting up and analysing DFT reaction (free) energies.
GNU General Public License v3.0
0 stars 2 forks source link

Gaussian molecule #1

Closed isaksengeir closed 3 years ago

isaksengeir commented 3 years ago

Updated so that GaussianOutput etc now also uses molecule objects.

isaksengeir commented 3 years ago

Conflicts resolved. Hopefully not too many errors following to clean this up...