SCINE
SCINE:
What is SCINE?
SPARROW:
Introduction
License and Copyright Information
Installation and Usage
How to Cite
Support and Contact
User Manual
READUCT:
Introduction
License and Copyright Information
Installation and Usage
How to Cite
Support and Contact
User Manual
API REFERENCES:
General Concepts
Core API
Utilities API
Sparrow API
Class list
Class MNDOCalculatorSettings
Class Scine::Sparrow::AM1MethodWrapper
Class Scine::Sparrow::AM1Settings
Class Scine::Sparrow::AM1TypeMethodWrapper
Class Scine::Sparrow::AM1TypeSettings
Class Scine::Sparrow::AnalyticalDipoleIntegralOverGTOsCalculator
Class Scine::Sparrow::AtomPairDipole
Class Scine::Sparrow::DFTB0MethodWrapper
Class Scine::Sparrow::DFTB0Settings
Class Scine::Sparrow::DFTB2MethodWrapper
Class Scine::Sparrow::DFTB2Settings
Class Scine::Sparrow::DFTB3MethodWrapper
Class Scine::Sparrow::DFTB3Settings
Class Scine::Sparrow::DFTBDipoleMatrixCalculator
Class Scine::Sparrow::DFTBDipoleMomentCalculator
Class Scine::Sparrow::DFTBMethodWrapper
Class Scine::Sparrow::DFTBStatesHandler
Class Scine::Sparrow::DipoleMatrixCalculator
Class Scine::Sparrow::DipoleMatrixTypeNotAvailableException
Class Scine::Sparrow::DipoleMomentCalculator
Class Scine::Sparrow::EmptyStateException
Class Scine::Sparrow::GTODipoleMatrixBlock
Class Scine::Sparrow::GenericMethodWrapper
Class Scine::Sparrow::MNDOMethodWrapper
Class Scine::Sparrow::MNDOSettings
Class Scine::Sparrow::NDDODipoleMatrixCalculator
Class Scine::Sparrow::NDDODipoleMomentCalculator
Class Scine::Sparrow::NDDOMethodWrapper
Class Scine::Sparrow::NDDOStatesHandler
Class Scine::Sparrow::PM3MethodWrapper
Class Scine::Sparrow::PM3Settings
Class Scine::Sparrow::PM6MethodWrapper
Class Scine::Sparrow::PM6Settings
Class Scine::Sparrow::RM1MethodWrapper
Class Scine::Sparrow::RM1Settings
Class Scine::Sparrow::SparrowModule
Class Scine::Sparrow::SparrowStatesHandlerUtils
Class Scine::Sparrow::StateNotAvailableException
Class Scine::Sparrow::StateNotCompatibleException
Class Scine::Sparrow::dftb::DFTB0
Class Scine::Sparrow::dftb::DFTB0Initializer
Class Scine::Sparrow::dftb::DFTB2
Class Scine::Sparrow::dftb::DFTB2Initializer
Class Scine::Sparrow::dftb::DFTB3
Class Scine::Sparrow::dftb::DFTB3Initializer
Class Scine::Sparrow::dftb::DFTBCommon
Class Scine::Sparrow::dftb::DFTBTypeInitializer
Class Scine::Sparrow::dftb::DensityGuess
Class Scine::Sparrow::dftb::Dftb0Specifier
Class Scine::Sparrow::dftb::Dftb2Specifier
Class Scine::Sparrow::dftb::Dftb3Specifier
Class Scine::Sparrow::dftb::Overlap
Class Scine::Sparrow::dftb::PairwiseRepulsion
Class Scine::Sparrow::dftb::Repulsion
Class Scine::Sparrow::dftb::SDFTB
Class Scine::Sparrow::dftb::SKAtom
Class Scine::Sparrow::dftb::SKPair
Class Scine::Sparrow::dftb::ScfFock
Class Scine::Sparrow::dftb::SecondOrderFock
Class Scine::Sparrow::dftb::ThirdOrderFock
Class Scine::Sparrow::dftb::ZeroOrderFock
Class Scine::Sparrow::dftb::ZeroOrderMatricesCalculator
Class Scine::Sparrow::nddo::AM1Method
Class Scine::Sparrow::nddo::AM1PairwiseRepulsion
Class Scine::Sparrow::nddo::AM1RepulsionEnergy
Class Scine::Sparrow::nddo::AtomPairOverlap
Class Scine::Sparrow::nddo::AtomicParameters
Class Scine::Sparrow::nddo::DiatomicParameters
Class Scine::Sparrow::nddo::ElementPairParameters
Class Scine::Sparrow::nddo::ElementParameters
Class Scine::Sparrow::nddo::FockMatrix
Class Scine::Sparrow::nddo::GTOOverlapMatrixBlock
Class Scine::Sparrow::nddo::GeneralTypes::InvalidMultipoleException
Class Scine::Sparrow::nddo::GeneralTypes::InvalidOrbitalPairException
Class Scine::Sparrow::nddo::GeneralTypes::InvalidQuantumNumbersException
Class Scine::Sparrow::nddo::MNDOMethod
Class Scine::Sparrow::nddo::MNDOPairwiseRepulsion
Class Scine::Sparrow::nddo::MNDORepulsionEnergy
Class Scine::Sparrow::nddo::NDDODensityGuess
Class Scine::Sparrow::nddo::NDDOElectronicEnergyCalculator
Class Scine::Sparrow::nddo::NDDOInitializer
Class Scine::Sparrow::nddo::NoElementSetException
Class Scine::Sparrow::nddo::NoExponentsSetException
Class Scine::Sparrow::nddo::OneCenterIntegralContainer
Class Scine::Sparrow::nddo::OneCenterSlaterIntegral
Class Scine::Sparrow::nddo::OneCenterTwoElectronCalculator
Class Scine::Sparrow::nddo::OneCenterTwoElectronIntegralExpression
Class Scine::Sparrow::nddo::OneCenterTwoElectronIntegrals
Class Scine::Sparrow::nddo::OneElectronMatrix
Class Scine::Sparrow::nddo::OrbitalRotation
Class Scine::Sparrow::nddo::OverlapMatrix
Class Scine::Sparrow::nddo::PM6DiatomicParameters
Class Scine::Sparrow::nddo::PM6Method
Class Scine::Sparrow::nddo::PM6PairwiseRepulsion
Class Scine::Sparrow::nddo::PM6RepulsionEnergy
Class Scine::Sparrow::nddo::RawAtomicParameters
Class Scine::Sparrow::nddo::RawDiatomicParameters
Class Scine::Sparrow::nddo::RawParameterProcessor
Class Scine::Sparrow::nddo::RawParametersContainer
Class Scine::Sparrow::nddo::SlaterCondonParameters
Class Scine::Sparrow::nddo::TwoCenterIntegralContainer
Class Scine::Sparrow::nddo::TwoElectronIntegralIndexes
Class Scine::Sparrow::nddo::TwoElectronMatrix
Class Scine::Sparrow::nddo::multipole::ChargeSeparationParameter
Class Scine::Sparrow::nddo::multipole::ChargesInMultipoles
Class Scine::Sparrow::nddo::multipole::Global2c2eMatrix
Class Scine::Sparrow::nddo::multipole::Global2c2eTerms
Class Scine::Sparrow::nddo::multipole::KlopmanParameter
Class Scine::Sparrow::nddo::multipole::Local2c2eIntegralCalculator
Class Scine::Sparrow::nddo::multipole::Local2c2eMatrix
Class Scine::Sparrow::nddo::multipole::MMTermCreator
Class Scine::Sparrow::nddo::multipole::MultipoleCharge
Class Scine::Sparrow::nddo::multipole::MultipoleChargePair
Class Scine::Sparrow::nddo::multipole::MultipoleMultipoleInteraction
Class Scine::Sparrow::nddo::multipole::MultipoleMultipoleInteractionContainer
Class Scine::Sparrow::nddo::multipole::MultipoleMultipoleTerm
Class Scine::Sparrow::nddo::multipole::VuvB
Class Scine::Sparrow::nddo::multipole::ZeroLocal2c2eIntegrals
Struct list
File list
Namespace list
ReaDuct API
SCINE
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Class Scine::Sparrow::DFTB3Settings
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Class Scine::Sparrow::DFTB3Settings
¶
class
DFTB3Settings
:
public
Settings
¶
The Settings specific to the DFTB3 method.