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