[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 2-cyclopropen-1-one (2-シクロプロペン-1-オン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -6.0640637970 1.2027788622 1.1648436853
C 6.0 -4.6634943056 1.4026597047 0.8096142963
C 6.0 -5.8157416591 1.7787443499 0.0001418425
O 8.0 -3.8034682971 0.5890034501 0.5767937778
H 1.0 -6.6183018091 0.2876814658 1.2650783163
H 1.0 -6.1418241768 1.3792658237 -0.9435687946
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-8.05 eV):
HOMO (-6.34 eV):
LUMO (-0.90 eV):
LUMO+1 (+1.28 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
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