x_to_libra_g09.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_g09.exe_g09
	This is a function that call G09 execution on the compute node. More...
def	x_to_libra_g09.g09_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).