Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-2012

Journal or Book Title

Journal of Physical Chemistry A

Volume

116

Issue

20

First Page

4965

Last Page

4974

DOI

10.1021/jp302448z

Abstract

The ability to perform geometry optimizations on large molecular systems is desirable for both closed- and open-shell species. In this work, the restricted open-shell Hartree–Fock (ROHF) gradients for the fragment molecular orbital (FMO) method are presented. The accuracy of the gradients is tested, and the ability of the method to reproduce adiabatic excitation energies is also investigated. Timing comparisons between the FMO method and full ab initio calculations are also performed, demonstrating the efficiency of the FMO method in modeling large open-shell systems.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 116 (2012): 4965, doi:10.1021/jp302448z. Copyright 2012 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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