Interface gamess

Interface to the GAMESS computational chemistry package (www.msg.ameslab.gov/gamess/gamess.html, free with registration).

Limitations

Although GAMESS implements wide range of computational methods, the interface now supports only single-point semiempirical and DFTB calculations.

Gamess setup

After compiling GAMESS, edit the 'rungms' script header as follows: SCR should point to scratch directory, USERSCR (the path for output data files) is set to '$PWD' and the GMSPATH points to the directory where GAMESS is installed.

set SCR=/tmp/gamess
set USERSCR=$PWD
set GMSPATH=/home/rezac/bin/gamess/gamess

With this, only one instance of GAMESS can run at once because there is only one scratch directory (/tmp/gamess). As cuby normally assumes that the whole calculation is run from a scratch directory, this can be solved by setting up scratch for GAMESS within the calculation directory. Cuby creates this and sets a variable pointing to it, to use it, add the following into the rungsm script after the code listed above:

if ($?GAMESS_CUBY_TMP) then
   set SCR=$GAMESS_CUBY_TMP
endif

Finally, the detection of a scheduler should be disabled in the rungms script as it interferes with cuby. To do so, comment out the following lines in the script: 

if ($?PBS_O_LOGNAME)  set SCHED=PBS
if ($?SGE_O_LOGNAME)  set SCHED=SGE

Methods and capabilities

The interface implements following methods (specified by keyword 'method'):

All the methods support calculation of following properties:

The interface implements following solvent models (keyword 'solvent_model'):

Keywords used

Keywords specific for this interface:

Other keywords used by this interface: