UW-Madison Department of Chemistry HPC Center

Gamess

Basic input file

$CONTRL RUNTYP=OPTIMIZE MULT=1 ICHARG=0 $END
 $CONTRL scftyp=UHF $END
 $BASIS gbasis=STO NGAUSS=3  $end
 $scf dirscf=.t. $end
 $system mwords=128 TIMLIM=8.0E6 $end
 $DATA
H2 test job
C1
H           6.0   1.6610688821  -4.1379495090   4.2474775324
H           6.0   1.3543962734  -2.7824376313   4.8794228422
 $END

This is a geometry optimization for H2 molecule with Unrestricted Hartree-Fock method using STO-3G basis set.

Reference

   "General Atomic and Molecular Electronic Structure System" M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga,
     K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem., 14, 1347-1363(1993).

   "Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: 
    the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.

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