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.