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A determinant based full configuration interaction program

✍ Scribed by Peter J. Knowles; Nicholas C. Handy

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 686 KB
Volume: 54
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(89)90033-7

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✦ Synopsis

The program FCI solves the Full Configuration Interaction (Full CI) problem of quantum chemistry, in which the electronic Schriidinger equation is solved exactly within a given one particle basis set. The Slater determinant based algorithm leads to highly efficient implementation on a vector computer, and has enabled Full CI calculations of dimension more than 10' to be performed.

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