REVISION HISTORY:

Version 7.1.1/P7.1.1-G94 (March 1997)

  1. A bug which caused the energy of the products (and therefore of the reverse rate constant) to be miscalculated for reactions with one product when the Polyrate 7.1.1 methods were selected for the Hessian calculation optimization and the Gaussian 94 methods were selected for geometry optimizations has been fixed.
  2. A bug which caused some restart calculations to abort when an atomic species is involved has been fixed


Version 7.2/P7.2-G94 (April 1997)

  1. The test runs have been modified to take account of changes in the new version of Polyrate. This will lead to incompatibilities between the fu5 input files for Gaussrate 7.1 and the fu5 files for Gaussrate 7.2 if certain options are used. The user is advised to check Section 23.E of the Polyrate 7.2 manual in order to modify the fu5 input file from previous calculations. No incompatibilities are present in the fu31 through fu35 input files. The interface has not changed.
  2. The compiling scripts have been modified in order to make the compilation cleaner and safer.


Version 7.3/P7.3-G94 (July 1997)

  1. This version is based on a new version of Polyrate. The test runs have been changed in order to use the new set of keywords and options. This will lead to incompatibilities between the fu5 input files for previous versions of the program and the fu5 files for Gaussrate 7.3 if certain options are used. The user is advised to check the Section 23.E of the Polyrate 7.3 manual in order to modify the fu5 input file from previous calculations.
  2. The Gaussrate files have been renamed from gr.# to esp.#, for the sake of consistency with the Polyrate and MORATE programs. Moreover, the numbering of these FORTRAN units was updated according to the new conventions established by Polyrate 7.3; in particular, the files are assigned to FORTRAN units 71-76 instead of 31-36.
  3. The input file fu70 is now a case sensitive file. Hence, when typing UNIX path names, a capital letter in the path name must be entered as a capital letter, and a lower case letter must be entered as lower case.


Version 7.4/P7.4-G94 (August 1997)

  1. This version was based on a new version of Polyrate. The test runs have been modified in order to interface with Polyrate 7.4, using the new keywords and options. These changes in Polyrate will lead to incompatibilities between the fu5 input files for previous versions of the Gaussrate program and the fu5 files for Gaussrate 7.4 if certain options are used. The user is advised to check Secttion 23.E of the Polyrate 7.4 manual in order to see whether it is necessary to modify the fu5 input file from previous calculations.
  2. Four new test runs for the ch4oh reaction were added in order to illustrate the use of the STATUS keyword. In addition, some test runs were modified in order to apply the new Polyrate capability for calculating vibrational frequencies by using redundant internal coordinates.
  3. The code has been changed in order to interface with version E.1 of Gaussian 94. Minor changes in the formatted checkpoint file written by Gaussian make previous versions of Gaussrate incompatible with the E.1 revision of Gaussian 94.


Version 7.4.1/P7.4.1-G94 (September 1997)

  1. This version is based on a new version of Polyrate. The interface between Polyrate and Gaussian has not changed. Please review the Polyrate 7.4.1 revision history for details.


Version 7.8/P7.8-G94 (December 1997)

  1. This version is based on a new version of Polyrate. The user is advised to review section 23.D of the Polyrate 7.8 manual to determine the possible incompatibilities in fu5 input files from previous Polyrate versions.
  2. This update also involves the possibility of including wells along the reaction path. With this aim, files esp.fu77 and esp.fu78 have been included in the program.
  3. The keywords GROPT and NOGROPT have been removed. The code now determines the optimization options automatically from the information in the fu5 input file. This leads to incompatibilities with esp.fu70 input files from older versions of the program.


Version 7.8.1/P7.8.1-G94 (February 1998)

  1. This version was based on a new version of Polyrate. The interface between Polyrate and Gaussian has not changed. Please review the Polyrate 7.8.1 revision history for details.


Version 7.9/P7.9-G94 (March 1998)

  1. This version is based on a new version of Polyrate. The interface between Polyrate and Gaussian has not changed. The user is advised to review section 23.D of the Polyrate 7.9 manual to determine the possible incompatibilities in fu5 input files from previous Polyrate versions.


Version 7.9.1/P7.9.1-G94 (April 1998)

  1. This version is based on a new version of Polyrate. The interface between Polyrate and Gaussian has not changed. Please review the Polyrate 7.9.1 revision history for details.


Version 7.9.2/P7.9.2-G94 (June 1998)

  1. A bug in the print out of the gradients of some stationary points after their optimization using Gaussian 94 methods has been fixed. This bug fix involved changes in the OHOOK subroutine.


Version 8.0/P8.0-G94 (September 1998)

  1. This version is based on a new version of Polyrate. The FORTRAN source for the interface routines has not changed. Please review the Polyrate 8.0 revision history for details. The test run input files have been updated to interface with Polyrate 8.0. A new test run, ch5tr2, has been added to test the new ISPE method; and test run oh3tr2 has been modified in order to use the new VRPE option for following the reaction path, allowing a larger step size.
  2. A Korn shell script, 'check', has been included in the 'testrun' directory to automatically compare the fu15 output files obtained after running the test suite with those in the 'testo' directory.
  3. The structure of the distribution files and the compiling scripts have been modified in an attempt to make the compilation more straightforward. In addition, a compiling script for IBM computers with the 604e processor has been added.


Version 8.1/P8.1-G94 (July 1999)

  1. This version was based on a new version of Polyrate.
  2. Modifications in the subroutine GOUTSEC are added to make the interface working with Gaussian 98.  In this case, user only needs to indicate the directory for g98 in the script 'shuttle'.  However, the results generated with Gaussian 98 are differed from the Gaussian 94 outputs.  At this moment, we do not recommend user to link Gaussian 98 with Gaussrate.  Further investigations are reqruired to understand this difference.
  3. The complilation script was modified for the IBM SP with 604e processor to O3 with 64 bit.
  4. Excess integer was removed from the input file nh3ohtr1.78.


Version 8.1.1/P8.1.1-G94G98 (July 1999)

  1. This version was based on a new version of Polyrate.
  2. Modifications in the subroutine GOUTSEC were added to make the interface work with a new version of Gaussian (in particular, for Gaussian 98 Rev. A.7).  In this case, the user only needs to indicate the directory of the Gaussian 98 executable in the script 'shuttle'.
  3. The compliation script was modified to O3 with 64 bits for the IBM SP 604e processor.

Version 8.1.2/P8.1.2-G94G98 (August 1999)

  1. This version was based on a new version of Polyrate.

Version 8.2/P8.2-G94G98 (August 1999)

  1. This version was based on a new version of Polyrate.

Version 8.4/P8.4-G94G98 (December 1999)

  1. This version was based on a new version of Polyrate.

Version 8.5/P8.5-G94G98 (October 2000)

  1. This version was based on a new version of Polyrate.

Version 8.6/P8.5.1-G94G98 (November 2000)

  1. This version is based on a new version of Polyrate.

Version 8.7/P8.7-G94G98 (October 2001)

  1. This version is based on a new version of Polyrate.

Version 8.9/P8.9-G94G98 (May 2002)

  1. This version is based on a new version of Polyrate.
  2. The Korn shell script, 'check', has been renamed to 'check94'. A new Korn shell script, 'check98', has been added to compare the fu15 output files obtained after running the test suite with those in the 'testo/g98' directory.
  3. The SGI compilation script was modified to turn off some warnings during compilation.

Version 9.0/P9.0-G94G98 (May 2002)

  1. This version is based on a new version of Polyrate.

Version 9.1/P9.1-G03G98G94 (July 2003)

  1. This version is based on a new version of Polyrate.
  2. This version allows interfacing Polyrate with the Gaussian 03 as well as Gaussian 98 and Gaussian 94. This new feature required modifications in the shuttle script and upgrading the headr subroutine. The distributed output files obtained by running Gaussrate with Gaussian 03 are located in the new directory testo/g03. A new Korn shell script, check03, has been added to compare the fu15 output files obtained after running the test suite with those in the testo/g03 directory.
  3. Test runs ch4ohtr4, ch4ohtr5, and ch4ohtr6 were updated to include the new SPECSTOP keyword of Polyrate.
  4. The Gaussrate manual is now distributed as Word and pdf files instead of a txt file.
  5. A few old variables that were not used anymore have been removed from the code.
  6. The Cray platform is no longer supported. The hooks_gr.cray and gaussrate.cray files were removed.
  7. The Sun and Linux platforms were added to the supported platforms. The gaussrate.linux and gaussrate.sun compiling scripts have been added in the script directory.

Version 9.4/P9.4-G03G98G94 (June 2006)

  1. This version is based on a new version of Polyrate. The code has been modified to accept the MPI processor number from Polyrate, however, it does not yet take advantage of this information.
  2. This version edits the Polyrate Makefile for easy installation.
  3. The code has been modified to work on systems that do not have '.' in $PATH

Version 9.5/P9.5-G03G98G94 (January 2007)

  1. The H3 test runs have been added to demonstrate compatibility of linear systems and with the PCM solvation model.

Version 9.7/P9.7-G03G98G94 (June 2007)

  1. This version is based on a new version of Polyrate. The code has been modified to be compatible with the new keywords INPUNIT and OUTUNIT in Polyrate version 9.7.
  2. All input files of test runs are modified by adding "INPUNIT AU" keyword to be compatible with Polyrate version 9.7. Two test runs do not use this keyword, and these test runs use angstroms for input.

Version 2008/P2008-G03G98G94 (May 2009)

  1. This version is based on Polyrate version 2008. The code has been modified to be compatible with the VRC-VTST calculations using MPI.

Version 2009/P2008-G09G03G98G94 (December 2009)

  1. The subroutine goutsec is modified so that it can read the Test.fchk file generated by either G03 or G09. This modification make the subroutine goutsec read the geometry, energy, gradient, and Hessian independent of their order stored in the Test.fchk file.

Version 2009-A/P2008-G09G03G98G94 (March 2010)

  1. A bug that causes the WELLR geometry is overwritten by the WELLP geometry is fixed in the prep subroutine in the hooks_gr.F file.

Version 2015/P2015-G09G03G98G94 (January 2015)

  1. The common blocks are replaced by modules in order to be compatible with the Polyrate version 2015.

Version 2016/P2016-G09 (August 2016)

  1. The common blocks are replaced by modules in order to be compatible with the Polyrate version 2016.
  2. A new test run, ch4ohtr7, is added.

Gaussrate 17 (April 2017)

  1. The common blocks were replaced by modules in order to be compatible with Polyrate version 2016-2A. This program works with version D01 of Gaussian 09.
  2. Seven new test runs have been added.

Gaussrate 17-B (August 2017)

  1. The current program works with either Gaussian 16 or Gaussian 09.