Published January 15, 1995
| Version v1
Journal article
One-electron properties of molecules calculated using second-order multireference perturbation theory
Description
A new form of second-order multireference perturbation theory coupled with finite-field perturbation theory is applied to evaluate some one-electron molecular properties. Several possible definitions of the zeroth-order Hamiltonian are considered and results tested against bench-mark full CI calculations. 37 refs., 4 figs., 6 tabs
Additional details
Publishing Information
- Journal Title
- International Journal of Quantum Chemistry
- Journal Volume
- 53
- Journal Issue
- 2
- Journal Page Range
- p. 149-160.
- ISSN
- 0020-7608
- CODEN
- IJQCB2
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 28060415
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BERYLLIUM; DIPOLE MOMENTS; ELECTRON CORRELATION; FLUORINE IONS; HAMILTONIANS; HARTREE-FOCK METHOD; HYDROFLUORIC ACID; METHYLENE RADICALS; MOLECULAR STRUCTURE; MOLECULES; PERTURBATION THEORY
- Descriptors DEC
- ALKALINE EARTH METALS; CALCULATION METHODS; CHARGED PARTICLES; CORRELATIONS; ELEMENTS; FLUORINE COMPOUNDS; HALOGEN COMPOUNDS; HYDROGEN COMPOUNDS; INORGANIC ACIDS; INORGANIC COMPOUNDS; IONS; MATHEMATICAL OPERATORS; METALS; QUANTUM OPERATORS; RADICALS