Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3390
Title: Calculation of molecular electrostatic potentials and Fukui functions using density functional methods
Authors: DeProft, F
MARTIN, Jan
Geerlings, P
Issue Date: 1996
Publisher: Elsevier Science B.V.
Source: CHEMICAL PHYSICS LETTERS, 256(4-5). p. 400-408
Abstract: The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui functions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield results close to accurate electron correlation methods if basis sets of sufficient quality are used.
Notes: FREE UNIV BRUSSELS,FAC WETENSCHAPPEN,B-1050 BRUSSELS,BELGIUM. LIMBURGS UNIV CENTRUM,INST SCI MAT,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.
Document URI: http://hdl.handle.net/1942/3390
DOI: 10.1016/0009-2614(96)00469-1
ISI #: A1996UX01700007
Type: Journal Contribution
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

133
checked on Sep 2, 2020

WEB OF SCIENCETM
Citations

128
checked on May 22, 2022

Page view(s)

68
checked on May 27, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.