Calculation of harmonic force constants from Hartree-Fock-Roothaan wavefunctions |
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| Authors: | Peter Swanstrøm Knud Thomsen Peter B. Yde |
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| Affiliation: | Department of Chemistry , University of Aarhus , 8000 , Aarhus C , Denmark |
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| 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. |
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