relation: http://d-scholarship-dev.library.pitt.edu/18471/
title: Discrete variable representation implementation of the one-electron polarization model
creator: Choi, TH
creator: Sommerfeld, T
creator: Yilmaz, SL
creator: Jordan, KD
description: A discrete variable representation (DVR) implementation of an one-electron polarization model (OPEM) for characterizing (H2O)n- clusters is described. For the (H2O)90- cluster, evaluation of the energy and gradient using a suitable DVR basis sets is about a 2 orders of magnitude faster than corresponding calculations using a Gaussian orbital basis set. The DVR version of the code has been parallelized using OpenMP to enable molecular dynamics (MD) simulations of large (H 2O)n- clusters. © 2010 American Chemical Society.
date: 2010-08-10
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/18471/1/licence.txt
identifier:   Choi, TH and Sommerfeld, T and Yilmaz, SL and Jordan, KD  (2010) Discrete variable representation implementation of the one-electron polarization model.  Journal of Chemical Theory and Computation, 6 (8).  2388 - 2394.  ISSN 1549-9618     
relation: 10.1021/ct100263r