Ab Initio Calculations of Harmonic Force Constants. IV. Comparison of Different Methods
- 1 November 1970
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 53 (9) , 3515-3521
- https://doi.org/10.1063/1.1674526
Abstract
Five different ab initio methods of calculating force constants are considered. The advantages and disadvantages of these methods are brought out by their application to a calculation of the force constant of the hydrogen molecule using a basis set of Gaussian functions. Particular attention is drawn to both the accuracy and time involved in the different methods.Keywords
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