NDDOInitializer.h File Reference

#include <Sparrow/Implementations/Nddo/Parameters.h>
#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/oneCenterIntegralContainer.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementPairParameters.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementParameters.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/Scf/MethodInterfaces/StructureDependentInitializer.h>
#include <string>
#include <vector>

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Classes
class	Scine::Sparrow::nddo::NDDOInitializer
	Settings for generic NDDO methods. Reads the parameters and applies them to the system of interest. Depending on the method, the basis functions used can either be BasisFunction::sp (MNDO, AM1) of BasisFunction::spd (i.e. PM6, AM1*, MNDO/d) and it can have just atomic parameters (i.e. AM1, MNDO) or also diatomic parameters (i.e. PM6) More...

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Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.