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Pseudopotential matrix elements in the Gaussian basis

✍ Scribed by M. Kolář

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
697 KB
Volume
23
Category
Article
ISSN
0010-4655

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✦ Synopsis

The incorporation of atomic pseudopotentials in the calcula-Catalogue number: AAQL tion of the electronic structure of molecules and larger complexes leads to a decrease in the size of the problem since in Program obtainable from: CPC Program Library, Queen's the frozen core approximation only valence electrons need to University of Belfast, N. Ireland (see application form in this be considered. PSEPOT is a subprogram that computes issue) matrix elements of atomic pseudopotentials occurring in the above mentioned calculations provided that both the pseudo-Computer: IBM 370/135;Installation: Institute of Informa-potentials and the basis functions are expressed as linear corntion Theory and Automation, Prague, Czechoslovakia binations of different Gaussians.

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