✦ LIBER ✦

One-center expansion for pseudopotential matrix elements

✍ Scribed by M. Pelissier; N. Komiha; J. P. Daudey

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 381 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090404

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✦ Synopsis

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.

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