SMXGAUSS Home Page


Date of most recent change to this page:   August 23, 2007
Date of version 3.4.2:   August 23, 2007

SMXGAUSS version 3.4.2

Adam C. Chamberlin, Casey P. Kelly, Jason D. Thompson, Benjamin J. Lynch, James D. Xidos, Gregory D. Hawkins, Jiabo Li, Tianhai Zhu, Yuri Volobuev,
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.

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

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

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

Abstract

SMXGAUSS is a program written using FORTRAN 77 and PERL scripts that carries out liquid-phase calculations by solvation models 5.42, 5.43, and 6 (SM5.42, SM5.43, SM6 and SM6T), which are quantum mechanical free energy calculations based on the self-consistent reaction field (SCRF) method augmented by atomic surface tensions. SMXGAUSS can be used to carry out a single-point calculation in the liquid phase, a geometry optimization in the liquid phase to a minimum or to a transition state, or a Hessian calculation in the liquid phase.

SMXGAUSS can run in two basic modes. In mode 1, all calculations are performed using the intrinsic supplied code for Hartree-Fock (HF), density functional theory (DFT), hybrid DFT, generalized Born, analytic surface area calculations, geometry optimizations, and Hessian calculations. In this mode no other electronic structure software is required. The program running in this mode has been designed, however, to take as input a GAUSSIAN output file to obtain the charge, multiplicity, and geometry. Thus, for example, one can optionally begin by optimizing a geometry in the gas-phase using GAUSSIAN, then use the output file from this calculation and an SMXGAUSS input file to carry out a liquid-phase free energy calculation, either at the gas-phase geometry or with re-optimization in the liquid phase. Because SMXGAUSS input files have the same format as GAUSSIAN input files, the program is especially user friendly to GAUSSIAN users, and it provides a way for them to add SMx liquid-phase free energy calculations to their research. SMXGAUSS running in mode 1 can also read an SMXGAUSS summary file, which is created from a previous SMXGAUSS calculation. This file contains the charge, multiplicity, and the Cartesian coordinates and can be used to restart calculations (this is explained in more detail in the manual).

In mode 2, one requires a GAUSSIAN03 executable (GAUSSIAN source code is not required). In mode 2, the intrinsic Hartree-Fock (HF), density functional theory (DFT), hybrid DFT, generalized Born, and analytic surface area capabilities of SMXGAUSS are used in conjunction with the "External" option of GAUSSIAN03. This allows GAUSSIAN03 to be the driver and to carry out geometry optimizations with the powerful GAUSSIAN03 optimizers but using the SMXGAUSS liquid-phase free energy routines, which are more accurate than those in GAUSSIAN (cf. Thompson et al., J. Phys. Chem. A 2004 108, 6532 and Kelly et al., J. Chem. Theory Comput. 2005 1, 1133). In mode 2, SMXGAUSS input files also have the same format as GAUSSIAN input files and the charge, multiplicity, and geometry can be specified in the SMXGAUSS input file (by the same methods as they are in GAUSSIAN, e.g., the geometry can be specified with Cartesian coordinates, Z-matrix coordinates, a combination of Cartesian and Z-matrix coordinates, etc.) or they can be read from a GAUSSIAN output file or from an SMXGAUSS summary file created from a previous SMXGAUSS calculation.

SMXGAUSS has the following capabilities:

  • Single-point liquid-phase free energy calculations based on gas-phase geometries are available by the following methods:
    SM5.42/HF/MIDI!SM5.42/BPW91/MIDI!
    SM5.42/HF/MIDI!6D SM5.42/BPW91/MIDI!6D
    SM5.43/HF/6-31G(d) SM5.42/BPW91/6-31G(d)
    SM5.43/HF/6-31+G(d) SM5.42/BPW91/DZVP
    SM5.43/HF/cc-pVDZSM5.42/B3LYP/MIDI!
    SM5.43/HF/6-31G(d) SM5.43/B3LYP/6-31G(d)
    SM5.43/MPWX/MIDI! SM5.43/MPWX/MIDI!6D
    SM5.43/MPWX/6-31G(d) SM5.43/MPWX/6-31+G(d)
    SM5.43/MPWX/6-31+G(d,p)
    SM6/BLYP/MIDI!6DSM6/BLYP/6-31G*
    SM6/BLYP/6-31+G*SM6/BLYP/6-31+G**
    SM6/B3LYP/MIDI!6DSM6/B3LYP/6-31G*
    SM6/B3LYP/6-31+G*SM6/B3LYP/6-31+G**
    SM6/BPW91/MIDI!6DSM6/BPW91/6-31G*
    SM6/BPW91/6-31+G*SM6/BPW91/6-31+G**
    SM6/B3PW91/MIDI!6DSM6/B3PW91/6-31G*
    SM6/B3PW91/6-31+G*SM6/B3PW91/6-31+G**
    SM6/MPWX/MIDI!6DSM6/MPWX/6-31G*
    SM6/MPWX/6-31+G*SM6/MPWX/6-31+G**
    SM6T/BLYP/MIDI!6DSM6T/BLYP/6-31G*
    SM6T/BLYP/6-31+G*SM6T/BLYP/6-31+G**
    SM6T/B3LYP/MIDI!6DSM6T/B3LYP/6-31G*
    SM6T/B3LYP/6-31+G*SM6T/B3LYP/6-31+G**
    SM6T/BPW91/MIDI!6DSM6T/BPW91/6-31G*
    SM6T/BPW91/6-31+G*SM6T/BPW91/6-31+G**
    SM6T/B3PW91/MIDI!6DSM6T/B3PW91/6-31G*
    SM6T/B3PW91/6-31+G*SM6T/B3PW91/6-31+G**
    SM6T/MPWX/MIDI!6DSM6T/MPWX/6-31G*
    SM6T/MPWX/6-31+G*SM6T/MPWX/6-31+G**
    where X is the percentage of Hartree-Fock exchange in the mPW exchange functional can take on any value between 0 - 99.9

  • Liquid-phase geometry optimizations, liquid-phase Hessian calculations, and single-point liquid-phase free energy calculations at arbitrary geometries may be carried out by the following methods:
    SM5.42/HF/MIDI!6D SM5.42/BPW91/MIDI!6D
    SM5.43/HF/6-31G(d) SM5.42/BPW91/6-31G(d)
    SM5.43/HF/6-31+G(d) SM5.42/BPW91/DZVP
    SM5.43/HF/6-31G(d) SM5.43/B3LYP/6-31G(d)
    SM5.43/MPWX/MIDI!6D SM5.43/MPWX/6-31G(d)
    SM5.43/MPWX/6-31+G(d) SM5.43/MPWX/6-31+G(d,p)
    SM6/BLYP/MIDI!6DSM6/BLYP/6-31G*
    SM6/BLYP/6-31+G*SM6/BLYP/6-31+G**
    SM6/B3LYP/MIDI!6DSM6/B3LYP/6-31G*
    SM6/B3LYP/6-31+G*SM6/B3LYP/6-31+G**
    SM6/BPW91/MIDI!6DSM6/BPW91/6-31G*
    SM6/BPW91/6-31+G*SM6/BPW91/6-31+G**
    SM6/B3PW91/MIDI!6DSM6/B3PW91/6-31G*
    SM6/B3PW91/6-31+G*SM6/B3PW91/6-31+G**
    SM6/MPWX/MIDI!6DSM6/MPWX/6-31G*
    SM6/MPWX/6-31+G*SM6/MPWX/6-31+G**


  • SMXGAUSS-v.3.4.2 User's Manual

  • PDF format
  • Distribution:

    The SMXGAUSS package is available for downloading (Web access only) at the University of Minnesota. To obtain SMXGAUSS from Minnesota, please fill out the online license form at the link below. You will then receive the password required for downloading by email. The SMXGAUSS distribution at Minnesota is currently being handled by Software Manager. Platforms SMXGAUSS Has Been Tested On

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    This document last modified
    Updated by:  Software Manager