A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods

Alfonso, DR and Jordan, KD (2003) A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods. Journal of Computational Chemistry, 24 (8). 990 - 996. ISSN 0192-8651

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Abstract

A driver program for carrying out nudged elastic band optimizations of minimum energy reaction pathways is described. This approach allows for the determination of minimum energy pathways using only energies and gradient information. The driver code has been interfaced with the GAUSSIAN 98 program. Applications to two isomerization reactions and to a cluster model for H2 desorption from the Si(100)-2×1 surface are presented. © 2003 Wiley Periodicals, Inc.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Alfonso, DR Jordan, KD jordan@pitt.edu JORDAN
Date:	1 June 2003
Date Type:	Publication
Journal or Publication Title:	Journal of Computational Chemistry
Volume:	24
Number:	8
Page Range:	990 - 996
DOI or Unique Handle:	10.1002/jcc.10233
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0192-8651
PubMed ID:	12720320
Date Deposited:	08 Apr 2013 17:31
Last Modified:	12 Jun 2021 22:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/18015

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