autofragment.io.writers.gamess

GAMESS FMO/EFMO/EFP input file writer.

This module provides functions for generating GAMESS input files for fragment-based calculations (FMO, EFMO, EFP methods).

Functions

write_gamess_efmo(fragments, filepath[, ...])	Write GAMESS EFMO (Effective Fragment Molecular Orbital) input file.
write_gamess_efp(fragments, ...[, ...])	Write GAMESS EFP (Effective Fragment Potential) input file.
write_gamess_fmo(fragments, filepath[, ...])	Write GAMESS FMO input file.