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Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions (1997)

Ugalde, J. M. ; Sarasola, C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 62 (1997), S. 273-278

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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: Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.

Type of Medium: Electronic Resource

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