uccsd.h File Reference

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

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Classes
struct	occ::qm::cc::UCCSDResult
struct	occ::qm::cc::UCCSDOptions

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

Functions
UCCSDResult	occ::qm::cc::uccsd (const AOBasis &basis, const MolecularOrbitals &mo, const UCCSDOptions &opts={})
	Spin-adapted unrestricted CCSD(T) for a UHF (or RHF) reference.
UCCSDResult	occ::qm::cc::uccsd (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, const UCCSDOptions &opts={})
	df/thc backends need an auxiliary basis; "exact" is also accepted here.