x_to_libra_gms.py File Reference

This module implements the functions that extract parameters from the gamess output file: atomic forces , molecular energies, molecular orbitals, and atomic basis information. More...

Functions
def	x_to_libra_gms.exe_gamess
	This is a function that call GAMESS execution on the compute node. More...
def	x_to_libra_gms.gamess_to_libra

Detailed Description

This module implements the functions that extract parameters from the gamess output file: atomic forces , molecular energies, molecular orbitals, and atomic basis information.

The forces are used for simulating Classical MD on Libra and the others for calculating time-averaged energies and Non-Adiabatic Couplings(NACs).