Namespace Scine::Sparrow::nddo::PM6ElementsΒΆ
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namespace
PM6Elements Functions
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unsigned int
getQuantumNumberForSOrbital(Utils::ElementType e)
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unsigned int
getQuantumNumberForPOrbital(Utils::ElementType e)
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unsigned int
getQuantumNumberForDOrbital(Utils::ElementType e)
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unsigned int
getNumberOfAOs(Utils::ElementType e, BasisFunctions basisFunctions)
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unsigned int
getNumberOneCenterTwoElectronIntegrals(Utils::ElementType e, BasisFunctions basisFunctions)
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double
getCoreCharge(Utils::ElementType elementType)
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unsigned int