FRAGMENT-WISE ELECTRONIC-STATE CALCULATION FOR LARGE MOLECULAR-SYSTEMS

Authors
NOVOSADOV BK NIKITIN OY
Citation
Bk. Novosadov et Oy. Nikitin, FRAGMENT-WISE ELECTRONIC-STATE CALCULATION FOR LARGE MOLECULAR-SYSTEMS, Journal of structural chemistry, 34(1), 1993, pp. 27-32
Citations number
16
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
34
Issue
1
Year of publication
1993
Pages
27 - 32
Database
ISI
SICI code
0022-4766(1993)34:1<27:FECFLM>2.0.ZU;2-S
Abstract
A fragmentwise calculation method is presented for the electronic stat es of molecular systems containing 100-1000 or more atoms. Simple rule s are formulated for splitting up a polyatomic molecule into fragments . The performance is demonstrated on the characteristics of substitute d phenyls.