chemistryutils

Contains all the hardcoded basis and functionals as well as the neccesary regex expressions to identify if a certain string is a valid basis or a valid methods. It also contains a dictionary that maps Atomic Symbol with Atomic Number and vice versa.

pyssian.chemistryutils.is_basis(candidate)[source]

Tests if a candidate string is a valid basis set recognized by Gaussian.

Parameters

candidate (str) --

Returns

Return type

bool

pyssian.chemistryutils.is_method(candidate)[source]

Tests if a candidate string is a valid method recognized by Gaussian.

Parameters

candidate (str) --

Returns

Return type

bool