BOND FUNCTIONS IN THE DESCRIPTION OF THE WATER DIMER

Authors
DEOLIVEIRA G DYKSTRA CE
Citation
G. Deoliveira et Ce. Dykstra, BOND FUNCTIONS IN THE DESCRIPTION OF THE WATER DIMER, Journal of molecular structure. Theochem, 337(1), 1995, pp. 1-7
Citations number
36
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
337
Issue
1
Year of publication
1995
Pages
1 - 7
Database
ISI
SICI code
0166-1280(1995)337:1<1:BFITDO>2.0.ZU;2-C
Abstract
Ab initio calculations on the water dimer show that bond functions gre atly increase the basis set superposition error (BSSE) at the correlat ed level. Counterpoise corrections for BSSE mostly undo the effects of including bond functions, and this holds even for very large basis se ts. Also, bond functions seriously affect the location of potential mi nima for the water dimer, at least until counterpoise corrections are made.