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.

    Users Manual

    MN-GSM Users Manual in PDF format

    Platforms

    Platforms MN-GSM has been tested on

    Density Functional Methods

    DFT methods available in GAUSSIAN03 and MN-GFM

    Minnesota Solvation Database

    version 2009

    Minnesota Solvent Descriptor Database

    PDF format or PostScript format

    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 Thursday, 09-Apr-2009 10:42:49 CDT by Software Manager