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Public Library of Science, PLoS ONE, 7(8), p. e67725, 2013

DOI: 10.1371/journal.pone.0067725

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Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

Journal article published in 2013 by Casper Steinmann ORCID, Kristoffer L. Bl\aedel, Kristoffer L. Blædel, Anders S. Christensen, Jan H. Jensen
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.