CISData.h File Reference

#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/TwoCenterIntegralContainer.h>
#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/oneCenterIntegralContainer.h>
#include <Sparrow/Implementations/TimeDependent/LinearResponseData.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/MolecularOrbitals.h>
#include <Utils/DataStructures/SingleParticleEnergies.h>

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Classes
struct	Scine::Sparrow::CISData
	This class contains the infos needed to perform a CIS calculation. This way excited states properties can be calculated in a LR-TD approach. The data are given by value (i.e. copied) to allow the calculation to work also in an interactive setting. More...

Detailed Description

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.