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Optimized spin-coupled virtual orbitals (1996)

Raimondi, M. ; Sironi, M. ; Gerratt, J. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 60 (1996), S. 225-233

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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 goal of obtaining accurate potential energy surfaces for the study of intermolecular forces is of fundamental importance. In this article, we propose a new method to generate a set of virtual orbitals optimized in such a way to give very compact valence bond (VB) wave functions with the same accuracy of very large VB calculations. These optimized virtual orbitals, completely free from BSSE, are developed in the framework of spin coupled theory. Test calculations on the He ··· LiH system are presented together with a comparison with previous studies. © 1996 John Wiley & Sons, Inc.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

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