MoldenFileGenerator.h File Reference

#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/GeneralTypes.h>
#include <Utils/DataStructures/AtomicGtos.h>
#include <Eigen/Core>
#include <map>
#include <memory>
#include <ostream>

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Classes
class	Scine::Sparrow::MoldenFileGenerator
	Class to create the wavefunction information needed for outputting densities,... Note that NDDO methods have their own STO-6G expansion, fine tuned according to their parameters, while for DFTB methods the STO-6G expansion of the PM6 method was used. Since STO-6G expansions are very similar one-another, the implementation ease of this was deemed a satisfactory compromise. If the underlying calculator has not been initialized, then care must be taken that outside of this function a calculation is performed. This class handles only s, p and d orbitals. 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.