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New realization of loop driven direct CI
Author(s) -
Wang Yubin,
Wen Zhenyi,
Zhang Zhiyong,
Du Quishi
Publication year - 1992
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.540130211
Subject(s) - realization (probability) , loop (graph theory) , computer science , direct methods , loop modeling , topology (electrical circuits) , physics , mathematics , combinatorics , statistics , nuclear magnetic resonance , protein structure , protein structure prediction
In this article we report a newly developed direct CI program and its preliminary applications. This program is based mainly on the relationship between direct and exchange type loops and the rederivation of the external loop shapes.