Minnesota - Gaussian Solvation Module


Date of most recent change to this software:   July 21, 2008

MN-GSM-v2008

Abstract

MN-GSM (Minnesota Gaussian Solvation Module) is a module for incorporation of the SMx solvation models and other enhancements into GAUSSIAN03 Revision D.01 and MN-GFM version 3.0.

MN-GSM adds the following new capabilities to GAUSSIAN:

  • Lowdin partial atomic charges
  • Redistributed Lowdin population analysis (RLPA) partial atomic charges
  • CM2, CM3, and CM4/CM4M Class IV charges for molecules in the gas-phase or liquid-phase
  • Calculation of the solvent-accessible surface area (SASA) of the atoms in a given solute
  • Generalized Born electrostatic solvation model using Lowdin or RLPA partial atomic charges
  • SM5.42, SM5.43, SM6, SM8, and SM8T solvation models

    • Details of the test suite and the external basis set files are given in the user's manual. The solvent property text file contains solvent properties for 176 organic solvents. The solvent properties for each solvent include:

  • The index of refraction
  • Abraham's hydrogen bond acidity and basicity
  • The macroscopic surface tension
  • The fraction of non-hydrogenic solvent atoms that are aromatic carbon atoms (i.e., the aromaticity)
  • The fraction of non-hydrogen solvent atoms that are F, Cl, and Br (i.e., the electronegative halogenicity).

    • These parameters are required input for SM5.42, SM5.43, and SM8 calculations involving an organic solvent. Their use is described in more detail in the user's manual. The SM6 model is available for aqueous solvent only.

    Availability and Distribution

    Our license does not permit distribution of modified GAUSSIAN code, but Gaussian, Inc. has indicated that MN-GSM will be released soon in their Contributed Software package. Users who are interested in this software should contact Gaussian, Inc. for information concerning the availability of this package.

    Source code

    Available from Gaussian, Inc. in their Contributed Software package for GAUSSIAN03.

    User Manual

    MN-GSM Users Manual in PDF format

    Solvent descriptor information formatted

    More Solvent Properties in PDF format or PostScript format

    Density functional methods

    DFT methods available in GAUSSIAN03 and MN-GFM

    Platforms

    Platforms MN-GSM has been tested on

    Online tips for running and installing MN-GSM

    Go to online tips webpage

    References and links

    Comparison of solvation packages
    U of M Solvation Models and Software Home page
    Password-protected link for internal use
    This document last modified Friday, 22-Aug-2008 13:43:50 CDT by Software Manager