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One-center expansion for pseudopotential matrix elements (1988)

Pelissier, M. ; Komiha, N. ; Daudey, J. P.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 9 (1988), S. 298-302

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: Semilocal pseudopotential operators can be expressed as a linear combination of nonlocal (projection) operators. Pseudopotential operator integrals over a molecular basis set are therefore reduced to linear combinations of overlap integrals products. Molecular calculations indicate that sufficient precision can be achieved with a limited number of nonlocal operators. Analytic derivatives of pseudopotential integrals are easily deduced and implemented in a standard quantum chemistry program.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540090404

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