GAMESS(US) version May 2013

• Follow instructions in /opt/sw/gamess/gamess_may_2013/README.INSTALL also provided here.

• 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
• Check out additional problems from /opt/sw/gamess/gamess_may_2013/tests

• 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

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