Author： Swanstrøm Peter Thomsen Knud Yde Peter
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.20, Iss.6, 1971-06, pp. : 1135-1146
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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 H 2 .
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