EstimateBasisSetMeshCutoff

EstimateBasisSetMeshCutoff(basis_set, exchange_correlation=None, kinetic_energy_tolerance=None)

Function for estimating the mesh cutoff required for a basis set

Parameters:
  • basis_set (a BasisSet object) – The BasisSet to be analyzed
  • exchange_correlation (ExchangeCorrelation) – The choice of Exchange-Correlation for this calculation.
    Default: The exchange-correlation of the given basis set.
  • kinetic_energy_tolerance (PhysicalQuantity of type energy) – Specify how much the kinetic energy may change for the calculated cutoff. This energy must be positive.
    Default: 0.0015 * Hartree
Returns:

Estimated mesh cutoff for each basis orbital

Return type:

PhysicalQuantity of type energy