Calculation of harmonic force constants from Hartree-Fock-Roothaan wavefunctions
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 20 (6), 1135-1146
- https://doi.org/10.1080/00268977100101111
Abstract
Some current methods of non-empirical computation of force constants are discussed; emphasis is given to the complete, analytical evaluation. It is shown that force constants evaluated to the Hartree-Fock limit are correct through first order in the error of the wavefunction. The consequences of using well-optimized wavefunctions are investigated in some detail. Some of the aspects are illustrated by exploratory calculations on H2.Keywords
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