Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-2013

Journal or Book Title

Journal of Chemical Theory and Computation

Volume

9

Issue

5

First Page

2235

Last Page

2249

DOI

10.1021/ct4001119

Abstract

In this work, the effective fragment potential (EFP) method is fully integrated (FI) into the fragment molecular orbital (FMO) method to produce an effective fragment molecular orbital (EFMO) method that is able to account for all of the fundamental types of both bonded and intermolecular interactions, including many-body effects, in an accurate and efficient manner. The accuracy of the method is tested and compared to both the standard FMO method as well as to fully ab initio methods. It is shown that the FIEFMO method provides significant reductions in error while at the same time reducing the computational cost associated with standard FMO calculations by up to 96%.

Comments

Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 9 (2013): 2235, doi:10.1021/ct4001119. Copyright 2013 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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