Higher molecular-deformation derivatives of the configuration-interaction energy
- 31 December 1984
- journal article
- Published by Elsevier in Chemical Physics
- Vol. 86 (3), 413-432
- https://doi.org/10.1016/0301-0104(84)80029-4
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- Analytical force constants for MCSCF wave functionsThe Journal of Chemical Physics, 1983
- Analytic force constants for post-Hartree–Fock wave functions: The simplest caseThe Journal of Chemical Physics, 1983
- 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 functionsThe Journal of Chemical Physics, 1982
- Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open-shell molecular wave functionsThe Journal of Chemical Physics, 1981
- Derivative studies in configuration–interaction theoryThe Journal of Chemical Physics, 1980
- Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approachThe Journal of Chemical Physics, 1980
- Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methodsThe Journal of Chemical Physics, 1979
- Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinatesThe Journal of Chemical Physics, 1978
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- Numerical integration using rys polynomialsJournal of Computational Physics, 1976