An optimization method for large van der Waals system

Authors
Chen, GJ Cheng, YH
Citation
Gj. Chen et Yh. Cheng, An optimization method for large van der Waals system, CHIN SCI B, 46(18), 2001, pp. 1514-1517
Citations number
11
Categorie Soggetti
Multidisciplinary
Journal title
CHINESE SCIENCE BULLETIN
ISSN journal
10016538 → ACNP
Volume
46
Issue
18
Year of publication
2001
Pages
1514 - 1517
Database
ISI
SICI code
1001-6538(200109)46:18<1514:AOMFLV>2.0.ZU;2-#
Abstract
An optimization method for the geometry of large van der Waals system was s uggested by discussing parallel dimer of benzene. The key of this method is to place some basis functions at interaction region of van der Waals molec ules. It is possible to optimize large supramolecular system by using this method because it can greatly decrease the number of basis sets. This metho d was used to optimize the geometry of dimer of pyrene and the result is sa tisfactory.