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Variable basis sets in perturbation theory: Numerical finite perturbation versus analytic approach (1979)

Epstein, Saul T. ; Sadlej, Andrzej J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 15 (1979), S. 147-167

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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 consider the problem of determining variational, external-field-dependent corrections to nonoptimal zero-field nonlinear parameters. Both a direct analytic perturbation analysis and finite perturbation methods are described in a general way and in detail for the SCF approximation. The abstract theory is illustrated by reference to the results of several explicit calculations. Also, the sensitivity of the results to the choice of zero-field values is discussed.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560150203

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