thermochemistry_analysis

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

Version 0.1 (Development).

Synopsis

thermochemistry_analysis - Perform a thermochemistry analysis

usage: thermochemistry_analysis [-h] [-v] [-n SYMMETRY_NUMBER]
                                [-t TEMPERATURE] [-p PRESSURE] [-s SCALE]
                                [-x EXCLUDE] [-V] [-f FACTOR] [-g]
                                [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, --symmetry-number

Symmetry number (for the rotation)

-t, --temperature

Temperature (in K)

-p, --pressure

Pressure (in Pa)

-s, --scale

Scaling factor for the vibrational frequencies

-x, --exclude

Exclude frequencies

-V, --verbose

Gives the detail of the different contributions

-f, --factor

multiply energies by a given factor

-g, --guess-symmetry

Guess the symmetry number

More information

Try to fetch the hessian, and compute thermochemisty data out of that Rely on the availability of geometrical_derivatives and computed_energies.