Revision History:

Version 9.3/P9.3-G4.2 (June 2004)

  1. This is based on a new version of POLYRATE and a new version of GAMESSPLUS.
  2. The name of the program is changed from GAMESOLRATE to GAMESSPLUSRATE.
  3. The 'shuttle' script for invoking a GAMESSPLUS calculation is modified to be compatible with the new version of GAMESSPLUS. The execution of the GAMESSPLUS executable is now carried out by utilizing the ddikick.x utility provided by GAMESS.
  4. The installation scripts '' and 'gamesolrate.sgi' under gmsplusrate/script/ have been changed to '' and 'gmsplusrate.sgi' respectively. Lines are added to these scripts to compile source files 'intbsv3.f' and 'rtpjac.f' in POLYRATE-version 9.3. These two files were not in the old version of POLYRATE, such as POLYRATE- version 8.4. Two new installation scripts 'gmsplusrate.altix' and '' have been added for compiling GAMESSPLUSRATE on SGI Altix manchines and Netfinity Linux Cluster machines, respectively.
  5. Function calls of 'UPCASE' by subroutine READLN1 in 'hooks_gr.f' have been changed to 'UPCSE'. This function is provided by POLYRATE and used to convert a string from lower case to upper case. In POLYRATE-version 9.3, the appropriate function is 'UPCSE', not 'UPCASE'.
  6. Subroutine GOUTENG in 'hooks_gr.f' has been modified. This subroutine is used to grab the energy from the GAMESSPLUS archive file Test.FChk. First, a bug in parsing the UHF energy is fixed, where the string label for locating the UHF energy is changed from 'E(UHF' to 'E(UHF='. Second, the positions of the values of energies to be parsed are changed from the third word to the second word to be compatible with new version of GAMESS. Third, the string labels for locating AM1 and PM3 energies (R-AM1, U-AM1, RO-AM1, R-PM3, U-PM3, and RO-PM3) are added.
  7. A bug in subroutine GREST in 'hooks_gr.f' has been fixed. For cases where GAMESSPLUSRATE writes a restart file, the dimensionality variable 'NEND' should be defined. In old versions of GAMESOLRATE, this variable was not defined unless GAMESOLRATE also read a restarting file. This bug caused GAMESOLRATE fail to write its restarting file in the correct format on some systems, such as the SGI Altix. To improve the portability of the code, we fixed this bug by explicitly assigning the correct dimensionality to 'NEND' for the problematic cases.
  8. '' has been renamed to ''. All INCLUDE statements of '' in files 'hook_gr.cray', 'hook_gr.f', 'hook_gr.wks', and 'hook_mdep.f' have been changed correpondingly to include ''.
  9. In the testrun ESP/ch3clnh3/ch3clnh3tr1, the GAMESSPLUS input file for geometry optimization of the saddle point (file ch3clnh3tr1.75) has been modified. The option 'IGEOM=1' has been added to the $CM2 namelist to specify the use of the input geometry in ch3clnh3tr1.75 as the initial guess for the solution phase geometry optimization.
  10. GAMESSPLUS provides two ways of optimizing geometries in the solution phase: (1) do a gas phase geometry optimization first (IGEOM=0, as a default) and use the gas-phase-optimized geometry as the initial geometry in the subsequent solution-phase geometry optimization. (2) use the structure given in the GAMESSPLUS input file as an initial geometry and do the solution-phase geometry optimization diretly starting from this initial structure (IGEOM=1) For the testrun mentioned above, the use of IGEOM=0 causes the saddle point being optimized to a wrong structure. Therefore we change to employ the second choice for this specific test run.
  11. RODS has been removed from NES/ch3ohh/ch3ohhtr1.dat. In the current version of GAMESSPLUSRATE (actually POLYRATE), RODS or VRP is not compatible with BATH used for non-equilibrium solvation calculations. For carrying out RODS with NES, extra degrees of freedom associated with solvent coordinates must be included in the optimization of the reoriented dividing surface. This has not been implemented in the current version of POLYRATE.
  12. A test run involving liquid phase optimization with SM5.43 has been added (testrun/ESP/ch3cho).
  13. The code is tested on more platforms.

Version 8.5/P8.5-G2.2.3 (October 2000)

  1. This is based on a new verison of POLYRATE.

Version 8.4/P8.4-G2.2.3 (December 1999)

  1. This is based on a new verison of POLYRATE.

Version 8.2/P8.2-G2.2.4 (September 1999)

  1. Two new test runs NES/ch3cl2tr1 and NES/ch3ohhtr1 are added for nonequilibrium solvation calculations.
  2. Two new test runs ESP/ch3clnh3tr2 and SES/ch3clnh3tr2 are added for testing the optimizer in POLYRATE.
  3. Test runs SES/ch3cl2tr1 and ESP/ch3cl2tr1 are modified for calculating reaction rate constants at 298.0 K only.
  4. Test runs SES/ch3clnh3tr1 and ESP/ch3clnh3tr1 are modified for evaluating TST reaction rates only.

Version 8.1.2/P8.1.2-G2.2.3 (August 1999)

  1. This is based on a new verison of POLYRATE.

Version 8.1.1/P8.1.1-G2.2.3 (July 1999)

  1. This is the first version of GAMESOLRATE.  It is based on POLYRATE-version 8.1.1 and GAMESOL-version 2.2.3.