Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions
- 1 July 1982
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 77 (1) , 383-390
- https://doi.org/10.1063/1.443617
Abstract
No abstract availableKeywords
This publication has 47 references indexed in Scilit:
- Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinatesThe Journal of Chemical Physics, 1981
- A quadratically convergent MCSCF scheme using Fock operatorsThe Journal of Chemical Physics, 1981
- General second order MCSCF theory: A density matrix directed algorithmThe Journal of Chemical Physics, 1980
- Electronic rearrangements during chemical reactions. II. Planar dissociation of ethyleneInternational Journal of Quantum Chemistry, 1979
- Convergency studies of second and approximate second order multiconfigurational Hartree−Fock proceduresThe Journal of Chemical Physics, 1979
- Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functionsThe Journal of Chemical Physics, 1979
- The graphical unitary group approach to the electron correlation problem. Methods and preliminary applicationsThe Journal of Chemical Physics, 1979
- A b i n i t i o computation of force constants. The second and third period hydridesThe Journal of Chemical Physics, 1975
- Potential Energy Surface Including Electron Correlation for F + H 2 → FH + H: Refined Linear SurfaceScience, 1972
- Generalized Brillouin theorem for multiconfigurational SCF theoriesInternational Journal of Quantum Chemistry, 1969