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Date of this version of the software:   August 22, 2008

GAMESSPLUS-v2008-2

Masahiro Higashi, Aleksandr V. Marenich, Ryan M. Olson, Adam C. Chamberlin, Jingzhi Pu, Casey P. Kelly, Jason D. Thompson, James D. Xidos, Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Yao-Yuan Chuang, Patton L. Fast, Benjamin J. Lynch,
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.

Daniel A. Liotard,
Laboratoire de Physico-Chimie Theorique, Universite de Bordeaux 1, 351 Cours de la Liberation, 33405 Talence Cedex, France

Daniel Rinaldi,
Laboratoire de Chimie Theorique, Universite de Nancy 1, Vandoeuvre-Nancy 54506, France

Jiali Gao, Christopher J. Cramer, and Donald G. Truhlar
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.
 
 

Abstract

GAMESSPLUS is a module for the incorporation of charge models, generalized Born solvation models, electrostatic potential hessians for site-site representation of electrostatic embedding, combined QM/MM with the generalized hybrid orbital (GHO) boundary treatment at the ab initio HF level (GHO-AIHF) into the GAMESS code. GAMESSPLUS was formerly known as GAMESOL.

GAMESSPLUS adds the following capabilities to GAMESS:
  •  Löwdin partial atomic charges for gas-phase and liquid-phase calculations
  • Redistributed Löwdin population analysis (RLPA) partial atomic charges for gas-phase and liquid-phase calculations
  •  CM2, CM3, CM4, and CM4M Class IV charges for gas-phase and liquid-phase calculations
  •  SM5.42, SM5.43, SM6, and SM8 solvation models
  •  The SM8T model for predicting the variation of free energies of solvation as a function of temperature
  •  Combined quantum mechanics molecular mechanics (QM/MM) with the generalized hybrid orbital (GHO) boundary treatment
  • Electrostatically embedded quantum mechanical (EEQM) energy and its first and second derivatives with respect to coordinates and electrostatic potentials with a site-site representation of the QM/MM electrostatic interaction
  •  NDDO-SRP method
  • The B3LYP hybrid density functional theory method using version III of the VWN correlation functional
  • The MPWX hybrid density functional theory method, where X is any percentage of Hartree-Fock exchange between 0 and 99.9

    • A utility program for computing solubilities using generalized Born solvation models is included in the GAMESSPLUS distribution.
    A utility program for computing soil sorption coefficients using generalized Born solvation models is also included in the GAMESSPLUS distribution.

    The GHO QM/MM method is available by means of a CHARMM/GAMESSPLUS combination package for treating the QM sub-system at the ab initio Hartree-Fock level. For users who do not use the GHO functionality, only GAMESS and GAMESSPLUS are required. To perform the GHO calculations, besides GAMESS and GAMESSPLUS, the user needs to separately obtain CHARMM from Harvard University. The compilation of the CHARMM/GAMESSPLUS combination package as an integrated executable is supported by a utility package called CGPLUS.

    GAMESSPLUS is written in standard FORTRAN 77 and uses perl scripts to generate the executable.

    This version of GAMESSPLUS is designed to be compatible with multiple versions of GAMESS including the latest (April 11, 2008) version of GAMESS that now permits the use of many additional GGA and meta-GGA functionals, such as M06. See the manual for more details.

    GAMESSPLUS-v2008-2 User Manual

  • PDF format

    • To obtain GAMESS:

    The GAMESS package is a licensed code available from the Gordon research group at Iowa State University. For further information see the GAMESS homepage.

    Software:

    The GAMESSPLUS package is available for downloading (Web access only) at the University of Minnesota. To obtain GAMESSPLUS from Minnesota, print, fill out, and sign the license below and fax it to Donald G. Truhlar at 612-626-9390. You will then receive the password required for downloading by email. GAMESSPLUS distribution at Minnesota is currently being handled by Software Manager.

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    Links to other pages of interest:

    This document last modified Saturday, 23-Aug-2008 14:46:13 CDT by Software Manager