Energy derivatives for configuration interaction wave functions
- 15 May 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (10), 5758-5765
- https://doi.org/10.1063/1.440941
Abstract
No abstract availableKeywords
This publication has 18 references indexed in Scilit:
- An intermolecular potential function for the methanol dimer from a b i n i t i o calculationsThe Journal of Chemical Physics, 1979
- MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theoremInternational Journal of Quantum Chemistry, 1979
- Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methodsThe Journal of Chemical Physics, 1979
- Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicalsChemical Physics Letters, 1979
- Exact formula for the gradient of the CI potential energy hypersurfaceChemical Physics Letters, 1978
- A b i n i t i o computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiolThe Journal of Chemical Physics, 1977
- Analytic techniques for the coupled multiconfiguration SCF perturbation theoryInternational Journal of Quantum Chemistry, 1977
- Coupled multiconfiguration self-consistent field (MC SCF) perturbation theoryTheoretical Chemistry Accounts, 1975
- Coupled Multiconfigurational Self-Consistent-Field Method for Atomic Dipole Polarizabilities. II. Application to the First-Row Atoms, Lithium through NeonPhysical Review A, 1973
- Coupled Multiconfigurational Self-Consistent-Field Method for Atomic Dipole Polarizabilities. I. Theory and Application to CarbonPhysical Review A, 1972