relation: http://d-scholarship-dev.library.pitt.edu/18397/
title: Analytical gradient for geometry optimizations of (H<inf>2</inf> O)<inf>n</inf><sup>-</sup> clusters as described by the PM1 polarizable model
creator: Choi, TH
creator: Jordan, KD
description: 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.
date: 2008-10-23
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/18397/1/licence.txt
identifier:   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     
relation: 10.1016/j.cplett.2008.09.002