#include <occ/qm/cc/uccsd.h>
#include <unsupported/Eigen/CXX11/Tensor>

Include dependency graph for uccsd_so.h:

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_so (const AOBasis &basis, const MolecularOrbitals &mo, int n_frozen=0, bool with_triples=true, int max_cycle=100, double tol=1e-9)
	Spin-orbital CCSD(T) for an open- or closed-shell reference.

double	occ::qm::cc::uccsd_t_via_so (const AOBasis &basis, const MolecularOrbitals &mo, int n_frozen, const Eigen::Tensor< double, 2 > &t1a, const Eigen::Tensor< double, 2 > &t1b, const Eigen::Tensor< double, 4 > &t2aa, const Eigen::Tensor< double, 4 > &t2ab, const Eigen::Tensor< double, 4 > &t2bb)
	Perturbative (T) correction for converged spin-adapted UCCSD amplitudes, evaluated through the validated spin-orbital triples kernel.

Namespaces

Functions