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Optimization of a spin-coupled wave function built with partially orthogonalized orbitals (1996)

Gianinetti, Ermanno ; Vandoni, Ida ; Colombo, Sergio

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 369-375

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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: We sketch the procedure that we are using to optimize a spin-coupled wave function built with partially orthogonalized orbitals. It is shown how it is possible to parametrize the orbitals in order to deal with independent variables while maintaining the partial orthogonalization and how to calculate first- and second-order derivatives with respect to these variables. A test calculation on CH4 molecule is shown. © 1996 John Wiley & Sons, Inc.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

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