ON THE CALCULATION OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES FOR LARGE SYSTEMS - FITTING THE ELECTRON-DENSITY

Authors
MESTRES J SOLA M DURAN M CARBO R
Citation
J. Mestres et al., ON THE CALCULATION OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES FOR LARGE SYSTEMS - FITTING THE ELECTRON-DENSITY, Journal of computational chemistry, 15(10), 1994, pp. 1113-1120
Citations number
52
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
15
Issue
10
Year of publication
1994
Pages
1113 - 1120
Database
ISI
SICI code
0192-8651(1994)15:10<1113:OTCOAQ>2.0.ZU;2-I
Abstract
A set of procedures for rapid calculation of quantum molecular similar ities from ab initio wave functions is discussed. In all cases a densi ty fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be app lied to large systems to reproduce exact quantum molecular similarity measures at an extremely low computational cost. (C) 1994 by John Wile y and Sons, Inc.