Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2010

Journal or Book Title

Journal of Chemical Theory and Computation

Volume

6

Issue

1

First Page

1

Last Page

5

DOI

10.1021/ct900442b

Abstract

Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demonstrated. These tests also demonstrate its utility in providing an efficient means to model large open-shell systems.

Comments

Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 6 (2010): 1, doi:10.1021/ct900442b. Copyright 2010 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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