File PrincipalQuantumNumbers.h

Functions for NDDO-specific values concerning the elements.

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine
namespace Sparrow
namespace nddo

Enums

enum BasisFunctions

Values:

sp
spd
namespace PM6Elements

Functions

unsigned int getQuantumNumberForSOrbital(Utils::ElementType e)
unsigned int getQuantumNumberForPOrbital(Utils::ElementType e)
unsigned int getQuantumNumberForDOrbital(Utils::ElementType e)
unsigned int getNumberOfAOs(Utils::ElementType e, BasisFunctions basisFunctions)
unsigned int getNumberOneCenterTwoElectronIntegrals(Utils::ElementType e, BasisFunctions basisFunctions)
double getCoreCharge(Utils::ElementType elementType)