the-pawel-wojcik/additive_models

Collections of scripts that helps to find energies of electronic states using additive models of computational chemistry.

Additive models

Collections of scripts that helps to find energies of electronic states using additive model of computational chemistry.

The scripts were build to work with CFOUR and rely heavily on the cfour_parser

The merge tool

The final energy is composite: base energy + correction 0 + correction 1 + ... The energies and corrections are stored in a "better energy" format, and the merge.sh is the tool that adds them up together and forms the final composite energies.