SMXGAUSS Revision History and Version Summaries

Note: First and second level revisions (e.g., 2.0, 2.1) are enhancements. Third level revisions (e.g., 1.1.1, 2.0.1) are bug fixes.

SMXGAUSS version 3.3 (January 2006)
Authors: C. P. Kelly, J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

Earlier versions running under mode 1 did not read the charge and multiplicity from punch files. This bug has been fixed in version 3.3.

This version has been tested on a Mac mini G4.

SMXGAUSS version 3.2 (December 2005)
Authors: C. P. Kelly, J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

If SMXGAUSS is installed under mode 1, the executable is now named smxg1.pl. If installed under mode 2, the executable is named smxg2.pl.

The mode used to run SMXGAUSS (either mode1 or mode2) is printed to the output file.

The ISCRF option (via the override) keyword is no longer supported.

A warning message is printed and the calculation ends if geometry optimizations with either the MIDI! or cc-pVTZ basis sets are attempted.

SMXGAUSS version 3.1 (November 2005)
Authors: C. P. Kelly, J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

This version of SMXGAUSS is based on version 4.9 of HONDOPLUS

This version has been tested on more platforms than previous versions.

A new test suite has been developed that tests the CalcFCGas,CalcFCSol, and TS keywords.

SMXGAUSS version 3.0.1 (October 2005)
Authors: C. P. Kelly, J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

In version 3.0, a bug in the file named procinput.lib caused the program to stop when liquid-phase Hessian calculations were attempted. This bug has been fixed in version 3.0.1.

SMXGAUSS version 3.0 (July 2005)
Authors: C. P. Kelly, J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

The manual was updated to allow for easier installation of the code. In particular, detailed instructions for compiling and running SMXGAUSS in both mode 1 and mode 2 are given.

Parameter sets for SM6/DFT/MIDI!6D, SM6/DFT/6-31G*, SM6/DFT/6-31+G*, and SM6/DFT/6-31+G** were added (aqueous solution only).

For those methods using MPWX, any value between 0 and 99.9 can be used for X. In previous versions, the maximum allowed value of HF exchange X was 60.6.

In previous versions, intrinsic Coulomb radii for SM5.42 were available for H, C, N, O, F, Si, P, S, Cl, Br, and I only. For SM5.43, these radii were available for H, C, N, O, F, P, S, Cl, Br, and I. In the most recent version, intrinsic Coulomb radii are defined for SM5.42, SM5.43, and SM6 for all elements on the periodic table.

SMXGAUSS version 2.0.1 (December 2004)
Authors: J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

Several arrays were being over-allocated with DATA statements in version 2.0. We have not yet come across any example where this has caused an error in the calculated properties. This error caused the code not to compile on some platforms.

SMXGAUSS version 2.0 (October 2004)
Authors: J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

Additional parameter sets for the SM5.43 solvation model were added. In particular, the SM5.43 parameters for MPWX/MIDI!, MPWX/MIDI!6D, MPWX/6-31G(d), MPWX/6-31+G(d), and MPWX/6-31+G(d,p), where X can take on any value between 0 and 60.6, were added. The test suite was updated to test these new models. Modifcations to subroutines SM5INP, SM5SET, SM5STN, and OSM5 were made.

SMXGAUSS version 1.0 (May 2004)
Authors: J. D. Thompson, B. J. Lynch, J. D. Xidos, J. Li, G. D. Hawkins, T. Zhu, Y. Volobuev, M. Dupuis, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

This version of SMXGAUSS is based on version 4.5 of HONDOPLUS This is the first version of SMXGAUSS. SMXGAUSS can be used to carry out SM5.42 and SM5.43 calculations using the appropriate wave functions.