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:
We use an experimental design method for computing a local quadratic form which is adequate to find stationary points and to evaluate the force constant matrix on a k-dimensional potential energy hypersurface. Two types of designs are particularly discussed: the composite and the Doehiert's plane. We give examples for illustrating the methodology. Some thermodynamical properties are deduced from our results. Such a method may be used with every type of theoretical calculations (SCF or CI) and with any program without modification.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560190113
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