geometrical_derivatives

By Pierre Beaujean (pierre.beaujean@unamur.be).

Version 0.2 (Development).

Synopsis

geometrical_derivatives - Fetch the different derivatives of the energy with respect to geometrical modifications

usage: geometrical_derivatives [-h] [-v] [-N] [infile]

Positional arguments:

infile

source of the derivatives

Optional arguments:

-h, --help

show this help message and exit

-v, --version

show program’s version number and exit

-N, --no-vibs

Do not perform the vibrational analysis

More information

Try to fetch the gradient and hessian. If the second one is found, compute vibrational frequencies. Rely on the availability of geometrical_derivatives.