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 |
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).