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Discrete variable representation implementation of the one-electron polarization model

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

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A discrete variable representation (DVR) implementation of an one-electron polarization model (OPEM) for characterizing (H O)n clusters is described. For the (H O)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 O)n clusters. © 2010 American Chemical Society. 2 2 2 - - -


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Choi, TH
Sommerfeld, T
Yilmaz, SL
Jordan, KDjordan@pitt.eduJORDAN
Date: 10 August 2010
Date Type: Publication
Journal or Publication Title: Journal of Chemical Theory and Computation
Volume: 6
Number: 8
Page Range: 2388 - 2394
DOI or Unique Handle: 10.1021/ct100263r
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1549-9618
Date Deposited: 30 Apr 2013 20:52
Last Modified: 30 Mar 2021 10:55


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