counterpoiseCorrected¶
- counterpoiseCorrected(calculator_cls, tag_list)¶
Create a new class extended with a basis set superposition error (counterpoise) corrector.
- Parameters:
calculator_cls (subclass of
Calculator
) – The class to use as base class for the new extended calculator.tag_list (list of strings) – The list of at least two unique tags to use to split the configuration.
Usage Examples¶
Define a counterpoise corrected LCAO calculator
CorrectedLCAOCalculator = counterpoiseCorrected(
LCAOCalculator,
tag_list=['atomgroup_tag_1', 'atomgroup_tag_2'])
calculator = CorrectedLCAOCalculator()
Notes¶
The calculator must support ghost atoms in order for the counterpoise correction to be applicable.