[GAMESS] ethylbenzene (エチルベンゼン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[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 ethylbenzene (エチルベンゼン) 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 -5.9286792497 3.7068217965 0.2637959814
C 6.0 -7.2016637979 3.2349301522 -0.0829800305
C 6.0 -7.3841664638 1.9129860510 -0.4989867837
C 6.0 -4.8443201081 2.8172353222 0.1820132790
C 6.0 -5.0268189141 1.4965693059 -0.2336197380
C 6.0 -6.2979529920 1.0443945089 -0.5743328125
H 1.0 -6.4429170307 0.0175108824 -0.8980103256
H 1.0 -8.3780104929 1.5621113035 -0.7645985792
H 1.0 -4.1759983412 0.8231339387 -0.2906158251
C 6.0 -5.6545345345 5.1213943759 0.7218988068
H 1.0 -3.8431554925 3.1532540672 0.4444883492
H 1.0 -8.0733612910 3.8817440111 -0.0371856675
C 6.0 -6.8478295579 6.0650719251 0.8016054880
H 1.0 -4.9173436827 5.5631340796 0.0395908840
H 1.0 -5.1925387399 5.0735432865 1.7160804773
H 1.0 -7.3233437709 6.1903396327 -0.1768282263
H 1.0 -6.5222820430 7.0529833378 1.1435532771
H 1.0 -7.5999134422 5.6983055393 1.5079991634
$END
to here -----

Results of geometrical optimization...
HOMO (-6.29 eV):



LUMO (+0.22 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/