ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A general technique will be outlined which provides a systematic means for fitting polyatomic potential energy surfaces. Use is made of both ab initio energy and gradient data to fit the surface about an N-dimensional reference curve connecting stationary points. The reference curve may be modified iteratively during the course of the fitting. A particular iteration will specify a new set of points which need to be calculated to improve the accuracy of the surface. An application of this method to a model potential energy surface is discussed.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340822
