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ID 17084
file
creator
Nagata, Takeshi
Saito, Ko
NDC
Physics
abstract
The self-consistent field method for molecular interaction (SCF MI) by Gianinetti, Raimondi, and Tornaghi is extended to multi-component systems. A set of equations are written with projection operators, and the accurate approximate equations are derived. The method is applied to water clusters and to a fluoride anion complex with a water dimer. The calculated interaction energies are compared with those estimated with the counterpoise method, and they converge to smaller values for extensive basis sets. The underestimation of the binding energy results from the omission of the most part of charge transfer contribution in the wave function.
journal title
Journal of Chemical Physics
volume
Volume 115
issue
Issue 8
start page
3353
end page
3560
date of issued
2001-08-22
publisher
American Institute of Physics
issn
0021-9606
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
publisher
rights
Copyright (c) 2001 American Institute of Physics.
relation url
department
Graduate School of Science