Energy decomposition scheme for combined ab initio quantum mechanical / molecular mechanical methods

A new energy decomposition scheme is presented which paves the way toward the accurate and simple treatment of boundary atoms in combined ab initio quantum mechanical / molecular mechanical methods. We extend the wave function beyond the quantum region to a few atoms of the molecular mechanical regi...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2005, Vol.104 (3), p.328-334
Main Authors: Berente, Imre, Náray-Szabó, Gábor
Format: Article
Language:English
Subjects:
ab initio methods
energy decomposition
QM/MM boundary
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A new energy decomposition scheme is presented which paves the way toward the accurate and simple treatment of boundary atoms in combined ab initio quantum mechanical / molecular mechanical methods. We extend the wave function beyond the quantum region to a few atoms of the molecular mechanical region, which are linked directly to boundary atoms. Furthermore, we apply an approximate decomposition scheme, which allows calculating the total energy in terms of one‐center atomic contributions. Comparisons with reference ab initio calculations are made, and good agreement is obtained for geometry parameters referring to CC, CC, and CX (XO, S, N) bonds at the boundary, as well as for the rotational energy curve of n‐butane. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20571