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Errors in molecular integrals: An influence on RHF energy values (1977)

Stepanov, Nikolaj F. ; Pupyshev, Vladimir I.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 11 (1977), S. 1-15

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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: The influence of errors in molecular integrals on the calculated RHF energy values is considered for two models which correspond to round-off and shift errors. The energy variations induced by errors in elements of one- and two-electron matrices and the overlap matrix are represented in a quadratic approximation and the same degree of accuracy is maintained for mean values and standard deviations. The formulas given point out that mean values are less than zero when some of the errors are non-shifted. Special care is required when Gaussian lobe functions are used.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560110102

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