Force Constants in Hartree–Fock Theory
- 1 January 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (1) , 253-257
- https://doi.org/10.1063/1.1672674
Abstract
Force constants in Hartree–Fock (HF) theory are examined in view of the fact that they are predicted to be good through first order in the wavefunction, but are usually found to be in error by more than is “typically” found for one‐electron operators. It is shown that the evaluation of force constants by the differentiation of HF potential‐energy curves is formally equivalent to their calculation at a single internuclear distance by the use of the fully coupled HF‐perturbation calculation of the requisite second‐order‐type expression (the relaxation contribution).Keywords
This publication has 21 references indexed in Scilit:
- Hellmann–Feynman Theorem for Multiconfiguration Self-Consistent Field Theory and Correlation EnergyThe Journal of Chemical Physics, 1969
- Many-Body Calculation of Atomic Polarizability -Relation to Hartree-Fock TheoryPhysical Review B, 1968
- Many-Body Approach to Electron Correlation in Atoms and MoleculesPhysical Review B, 1968
- Internal Rotation Barriers for Hydrazine and Hydroxylamine from Ab Initio LCAO—MO—SCF WavefunctionsThe Journal of Chemical Physics, 1967
- Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions ofWhich Satisfy Pauli's PrinciplePhysical Review B, 1967
- Geometry of Molecules. III. F2O, Li2O, FOH, LiOHThe Journal of Chemical Physics, 1966
- Many-Body Perturbation Theory Applied to AtomsPhysical Review B, 1964
- Adiabatic second-order energy derivatives in quantum mechanicsMathematical Proceedings of the Cambridge Philosophical Society, 1958
- Derivation of the Brueckner many-body theoryProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1957
- Forces in MoleculesPhysical Review B, 1939