DETCI

Performs configuration interaction (CI) computations of various types, including restricted-active-space (RAS) CI, full CI, the CI component of multi-configuration self-consistent-field (MCSCF) and complete-active-space self-consistent-field (CASSCF) computations, and arbitrary-order perturbation theory and arbitrary-order coupled-cluster computations for small molecules.

CI CORRELATION ENERGY CI DIPOLE X CI DIPOLE Y CI DIPOLE Z CI QUADRUPOLE XX CI QUADRUPOLE XY CI QUADRUPOLE XZ CI QUADRUPOLE YY CI QUADRUPOLE YZ CI QUADRUPOLE ZZ CI ROOT n -> ROOT m DIPOLE X CI ROOT n -> ROOT m DIPOLE Y CI ROOT n -> ROOT m DIPOLE Z CI ROOT n -> ROOT m QUADRUPOLE XX CI ROOT n -> ROOT m QUADRUPOLE XY CI ROOT n -> ROOT m QUADRUPOLE XZ CI ROOT n -> ROOT m QUADRUPOLE YY CI ROOT n -> ROOT m QUADRUPOLE YZ CI ROOT n -> ROOT m QUADRUPOLE ZZ CI ROOT n CORRELATION ENERGY CI ROOT n DIPOLE X CI ROOT n DIPOLE Y CI ROOT n DIPOLE Z CI ROOT n QUADRUPOLE XX CI ROOT n QUADRUPOLE XY CI ROOT n QUADRUPOLE XZ CI ROOT n QUADRUPOLE YY CI ROOT n QUADRUPOLE YZ CI ROOT n QUADRUPOLE ZZ CI ROOT n TOTAL ENERGY CI STATE-AVERAGED CORRELATION ENERGY CI STATE-AVERAGED TOTAL ENERGY CI TOTAL ENERGY CISD CORRELATION ENERGY CISD TOTAL ENERGY CISDT CORRELATION ENERGY CISDT TOTAL ENERGY CISDTQ CORRELATION ENERGY CISDTQ TOTAL ENERGY CIn CORRELATION ENERGY CIn TOTAL ENERGY CURRENT CORRELATION ENERGY CURRENT ENERGY CURRENT REFERENCE ENERGY FCI CORRELATION ENERGY FCI TOTAL ENERGY MPn CORRELATION ENERGY MPn TOTAL ENERGY ZAPTn CORRELATION ENERGY ZAPTn TOTAL ENERGY