====== GAMESS(US) version May 2013 ======
===== Installation (VSC-2) ===== 
  * Follow instructions in /opt/sw/gamess/gamess_may_2013/README.INSTALL {{:doku:gamess:readme.install.txt|also provided here.}}
  
===== Usage ===== 
  * For example the MP2 calculation of water from the test cases in /opt/sw/gamess/gamess_may_2013/tests
  * Create a temporary directory

  mkdir gamess_first_trial
  cd gamess_first_trial
  mkdir ./tmp

  * Set up the MP2 calculation of water 

   cp /opt/sw/gamess/gamess_may_2013/tests/standard/exam08.inp  ./h2o.inp
   cp /opt/sw/gamess/gamess_may_2013/gamess_sge.scrpt  ./
   cp /opt/sw/gamess/gamess_may_2013/nukesm.sh         ./
   cp /opt/sw/gamess/gamess_may_2013/rungms            ./ 

  * Double-check the settings in ''h2o.inp'' and ''gamess_sge.scrpt'' and select ''h2o.inp'' as the current JOB variable in ''gamess_sge.scrpt'' (dropping the '.inp' extension) 

   vi ./gamess_sge.scrpt

  * Submit it

   qsub ./gamess_sge.scrpt

  * Upon termination look into ''h2o.[inp,out]'' and confirm that the resulting energy, E(MP2), has really become -75.7060362006 and that the output file contains the message ''GAMESS TERMINATED NORMALLY''
  * Check out additional problems from /opt/sw/gamess/gamess_may_2013/tests
  
===== Further Information ===== 

| **Overview**               | /opt/sw/gamess/gamess_may_2013/INTRO.DOC  |
| **Input Description**      | /opt/sw/gamess/gamess_may_2013/INPUT.DOC  |
| **Input Examples**         | /opt/sw/gamess/gamess_may_2013/TESTS.DOC  |
| **Further Information**    | /opt/sw/gamess/gamess_may_2013/REFS.DOC   |
| **Programmer's Reference** | /opt/sw/gamess/gamess_may_2013/PROG.DOC   |
| **Hardware Specifics**     | /opt/sw/gamess/gamess_may_2013/IRON.DOC   |


[[http://www.msg.chem.iastate.edu/gamess/index.html|GAMESS(US) www-home ]]