ISSN:
1432-2234
Keywords:
Configuration interaction
;
Second-order perturbation theory
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Automatic techniques for geometry optimization are applied in conjunction with configuration interaction and perturbation treatments of electron correlation. The computational effort and numerical accuracy of the optimizations are discussed, as well as problems with approximate correlation methods concerning the continuity of the potential surface. The optimized geometries of fourteen molecules obtained with different correlation treatments (MNDO SCF MOs) are compared. The configuration interaction results are reproduced satisfactorily by simple perturbation approaches. The largest change of the optimized SCF geometry is found for hydrogen peroxide.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549091
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