DGAUSS Solvation Module

April 1998
 
 

DGSOL 4.0m2

We (T. Zhu, D. J. Giesen, D. A. Liotard, E. A. Stahlberg, G. D. Hawkins, C. C. Chambers, C. J. Cramer, and D. G. Truhlar) have incorporated three parameterizations of the SM5.42R/DFT Solvation Model into Oxford Molecular Group's DGAUSS 4.0, which is part of the UniChem 4.0 package.

The parameterizations are SM5.42R/BPW91/MIDI!, SM5.42R/BPW91/DZVP, and SM5.42R/BPW91/6-31G*.

A reference for these parameterizations is:
"Density Functional Solvation Model Based on CM2 Atomic Charges, "T. Zhu,
J. Li, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Chemical
Physics, submitted.

Users who are interested in this software should contact Oxford Molecular
Group (OMG) for information concerning its availability in DGAUSS.

Solvent Properties
    1.  PDF Format
    2.  PostScript

Comparison of solvation packages
U of M Solvation Models and Software Homepage

Password-protected link for internal use