A method to fast determine the coupling coefficients in CI calculation

Authors
Gan, ZT Su, KH Wang, YB Wen, ZY
Citation
Zt. Gan et al., A method to fast determine the coupling coefficients in CI calculation, SCI CHINA B, 42(1), 1999, pp. 43-52
Citations number
22
Categorie Soggetti
Chemistry
Journal title
SCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN journal
1001652X → ACNP
Volume
42
Issue
1
Year of publication
1999
Pages
43 - 52
Database
ISI
SICI code
1001-652X(199902)42:1<43:AMTFDT>2.0.ZU;2-W
Abstract
A new algorithm for evaluating the coupling coefficients and the addresses of molecular integrals in configuration interaction (CI) calculations is pr esented, which leads to an improved CI calculation program CGUGA. The valid ity and efficiency of the new code are compared with other programs, such a s MELD and GAUSSIAN-94.