title: Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.
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.
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark.
authors.forename: Casper
authors.initials: C
authors.lastname: Steinmann
authors.forename: Kristoffer L
authors.initials: KL
authors.lastname: Blædel
authors.forename: Anders S
authors.initials: AS
authors.lastname: Christensen
authors.forename: Jan H
authors.initials: JH
authors.lastname: Jensen
mesh_terms: D003198:Computer Simulation; D005740:Gases; D006801:Humans; D008956:Models, Chemical; D010940:Plant Proteins / Q000737:chemistry; D000644:Quaternary Ammonium Compounds / Q000737:chemistry; D012984:Software; D012995:Solubility; D012997:Solvents; D055672:Static Electricity; D013816:Thermodynamics; D014361:Trypsin Inhibitors / Q000737:chemistry; D025801:Ubiquitin / Q000737:chemistry*
chemical_list: D005740:Gases; D010940:Plant Proteins; D000644:Quaternary Ammonium Compounds; D012997:Solvents; D014361:Trypsin Inhibitors; D025801:Ubiquitin; C024934:crambin protein, Crambe abyssinica