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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 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

  • CI ROOT n DIPOLE X

  • CI ROOT n DIPOLE Y

  • CI ROOT n DIPOLE Z

  • CI ROOT n QUADRUPOLE

  • 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

  • DETCI AVG DVEC NORM

  • FCI CORRELATION ENERGY

  • FCI TOTAL ENERGY

  • MCSCF TOTAL ENERGY

  • MPn CORRELATION ENERGY

  • MPn TOTAL ENERGY

  • ZAPTn CORRELATION ENERGY

  • ZAPTn TOTAL ENERGY

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Navigation

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  • 1.5
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  • PSI Variables by Module
  • DETCI
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