Potential energy determination by inverse perturbation analysis with local correction functions
- 1 November 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (9) , 5151-5157
- https://doi.org/10.1063/1.451708
Abstract
Inverse first order perturbation analysis is used iteratively to correct a potential energy surface. With local Gaussian correction functions the analysis is shown to be accurate, flexible, and rapidly convergent for both on, e and two dimensional examples. The analysis is employed to obtain an improved two dimensional potential energy surface for the twist–pucker motion in cyclopentene.Keywords
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