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Analytical gradient for geometry optimizations of (H<inf>2</inf> O)<inf>n</inf><sup>-</sup> clusters as described by the PM1 polarizable model

Choi, TH and Jordan, KD (2008) Analytical gradient for geometry optimizations of (H<inf>2</inf> O)<inf>n</inf><sup>-</sup> clusters as described by the PM1 polarizable model. Chemical Physics Letters, 464 (4-6). 139 - 143. ISSN 0009-2614

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Abstract

Expressions for the analytical gradients of the PM1 polarization model for describing the interaction of excess electrons with water clusters are reported. For the (H2 O)45- cluster, evaluation of the gradient by use of the analytical expressions lead to a factor of five speedup over numerical evaluation of the gradient. © 2008 Elsevier B.V. All rights reserved.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Choi, TH
Jordan, KDjordan@pitt.eduJORDAN
Date: 23 October 2008
Date Type: Publication
Journal or Publication Title: Chemical Physics Letters
Volume: 464
Number: 4-6
Page Range: 139 - 143
DOI or Unique Handle: 10.1016/j.cplett.2008.09.002
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0009-2614
Date Deposited: 03 May 2013 14:49
Last Modified: 16 Feb 2019 15:55
URI: http://d-scholarship.pitt.edu/id/eprint/18397

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