PM6RepulsionEnergy.h File Reference

#include <Sparrow/Implementations/Nddo/Pm6/PM6PairwiseRepulsion.h>
#include <Utils/Scf/MethodInterfaces/RepulsionCalculator.h>
#include <Utils/Typenames.h>
#include <memory>
#include <vector>

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Classes
class	Scine::Sparrow::nddo::PM6RepulsionEnergy
	This class sums up the core-core repulsion energies and the corresponding derivatives with respect to the nuclear cartesian coordinate between all pairs of cores. It inherits from Utils::RepulsionCalculator in order for it to work with the LCAO/ScfMethod polymorphic system. 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.