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One‐center expansion for pseudopotential matrix elements
Author(s) -
Pelissier M.,
Komiha N.,
Daudey J. P.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090404
Subject(s) - pseudopotential , projection (relational algebra) , operator (biology) , center (category theory) , basis (linear algebra) , slater integrals , matrix (chemical analysis) , set (abstract data type) , basis set , mathematics , quantum mechanics , computational chemistry , chemistry , physics , mathematical analysis , molecule , algorithm , geometry , computer science , repressor , chromatography , transcription factor , programming language , gene , crystallography , biochemistry
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.