TDDFTBData.h File Reference

#include <Sparrow/Implementations/TimeDependent/LinearResponseData.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/MolecularOrbitals.h>
#include <Utils/DataStructures/SingleParticleEnergies.h>
#include <Utils/Typenames.h>
#include <memory>

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Classes
class	Scine::Sparrow::TDDFTBData
	This class contains the infos needed to perform a TD-DFTB calculation. This way excited states properties can be calculated in a LR-TD approach. The data are given by reference to prevent useless copies. Right now the data needed to perform TD-SCC-DFTB are present. In order to implement TD-DFTB3 other data might be needed. 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.