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Digitale Medien

Study on improving the accuracy of the total energy calculated by the DV-Xα method (1994)

Li, Le-Min ; Hong, Gong-Yi

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 343-352

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The effect of the truncation errors resulting from the numerical integration on the accuracy of the calculation results in the DV-Xα method is analyzed and it is shown that evaluating the overlap integrals analytically or adopting orthogonalized basis sets can reduce the errors on the density matrices to the second order. An approach to improve the calculation accuracy of the total energy is proposed based on the error analysis. The calculation results for several molecules are presented to demonstrate the conclusion. © 1994 John Wiley & Sons, Inc.

Zusätzliches Material: 8 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560490402

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