Open-Shell Formulation of the Fragment Molecular Orbital Method

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Date
2010-01-01
Authors
Pruitt, Spencer
Fedorov, Dmitri
Gordon, Mark
Kitaura, Kazuo
Gordon, Mark
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Chemistry
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.

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

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