Open-Shell Formulation of the Fragment Molecular Orbital Method

Thumbnail Image
Supplemental Files
Date
2010-01-01
Authors
Pruitt, Spencer
Fedorov, Dmitri
Kitaura, Kazuo
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Research Projects
Organizational Units
Organizational Unit
Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

History
The Department of Chemistry was founded in 1880.

Dates of Existence
1880-present

Related Units

Journal Issue
Is Version Of
Versions
Series
Department
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.

Description
Keywords
Citation
DOI
Subject Categories
Copyright
Fri Jan 01 00:00:00 UTC 2010
Collections