EstimateBasisSetMeshCutoff(basis_set, exchange_correlation=None, kinetic_energy_tolerance=None)¶
Function for estimating the mesh cutoff required for a basis set
- 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.
0.0015 * Hartree
Estimated mesh cutoff for each basis orbital
PhysicalQuantity of type energy