electrical_derivatives

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

Version 0.3 (Development).

Synopsis

electrical_derivatives - Fetch the different derivatives of the energy with respect to electric field, and compute related quantities

usage: electrical_derivatives [-h] [-v] [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

More information

Try to fetch the dipole moment and the frequency dependant (hyper)polarizabilities, then print the tensors, and related quantities. Rely on the availability of electrical_derivatives.

Warning

In Dalton, by default, second hyperpolarizability with HF or DFT does not compute all components of the gamma tensor, but only the one that contribute to \(\gamma_{||}\). Use .GAMALL in *CUBIC to do so.