thc_mp2.h File Reference

#include <cstddef>
#include <occ/qm/cc/thc.h>
#include <occ/qm/mo.h>

Include dependency graph for thc_mp2.h:

Classes
struct	occ::qm::cc::ThcMP2Options
struct	occ::qm::cc::ThcMP2Result

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more
namespace	occ::qm::cc

Functions
ThcMP2Result	occ::qm::cc::thc_mp2 (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, const ThcMP2Options &opts={})
	LS-THC-MP2 correlation energy (restricted or unrestricted, dispatched on mo.kind).