GAMESS

GAMESS official website: GAMESSS

GAMESS documentation

GAMESS contains original and the most complete implementation of the EFP method, as well as functionality to compute EFP parameter files (see Computing parameters).

For EFP calculations in GAMESS, check the following groups in the GAMESS manual:

• generation of EFP potential

  • $MAKEFP - main group controlling generation of effective fragment potential

  • $DAMP - controls generation of the short-range electrosatic screening parameters

  • $DAMPGS - provides initial guess for generation of the short-range screening parameters

• performing EFP and QM/EFP calculations

  • $EFRAG - the main group controlling EFP calculation

  • $FRAGNAME - specifically named fragment groups (e.g., $WATER, $CH2O, etc.), containing fragment potentials

  • $QMEFP - QM/EFP energy decomposition