eprintid: 18397
rev_number: 26
userid: 1419
dir: disk0/00/01/83/97
datestamp: 2013-05-03 14:49:53
lastmod: 2021-06-12 22:55:27
status_changed: 2013-05-03 14:49:53
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Choi, TH
creators_name: Jordan, KD
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: JORDAN
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
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
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.
date: 2008-10-23
date_type: published
publication: Chemical Physics Letters
volume: 464
number: 4-6
pagerange: 139 - 143
refereed: TRUE
issn: 0009-2614
id_number: 10.1016/j.cplett.2008.09.002
citation:   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     
document_url: http://d-scholarship-dev.library.pitt.edu/18397/1/licence.txt