Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Classes | |
class | Scine::Sparrow::DipoleMatrixTypeNotAvailableException |
class | Scine::Sparrow::DipoleMatrixCalculator |
Interface for the calculation of the dipole matrix in semiempirical methods. More... | |
Enumerations | |
enum | IntegralMethod { ObaraSaika, ClosedForm } |
List of the available calculation methods for calculating the density matrix elements. | |