[GAMESS] o-methoxyphenol (o-メトキシフェノール)

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 o-methoxyphenol (o-メトキシフェノール) 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 -1.4081417294 4.0727953085 -0.2063865822
C 6.0 -2.5577857314 3.2800890171 -0.0966361527
C 6.0 -2.4818233044 1.8998651766 0.0441147089
C 6.0 -1.2310762707 1.2873094956 0.0773475572
C 6.0 -0.0737958903 2.0609313480 -0.0302446791
C 6.0 -0.1598083341 3.4517738375 -0.1719434139
O 8.0 -1.6421883040 5.4172588943 -0.3399067623
O 8.0 -3.7977370595 3.8593218685 -0.1265941408
H 1.0 -3.3892161881 1.3101131580 0.1268215231
C 6.0 -0.4960595981 6.2521634159 -0.4597726105
H 1.0 -0.8445141131 7.2846210758 -0.5602191958
H 1.0 0.0792658409 6.0060924681 -1.3583252280
H 1.0 0.1277959555 6.1972409130 0.4383923067
H 1.0 0.7641276380 4.0136337985 -0.2518640847
H 1.0 -1.1583425301 0.2086658887 0.1870090230
H 1.0 0.9006806831 1.5795300596 -0.0037290815
H 1.0 -3.6234998244 4.8148709886 -0.2291681052
$END
to here -----

Results of geometrical optimization...
HOMO (-5.42 eV):



LUMO (+0.41 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/