[GAMESS] m-chlorophenol (m-クロロフェノール)

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 m-chlorophenol (m-クロロフェノール) 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 -1.4292899918 4.2247017240 0.0062020540
C 6.0 -2.5716405968 3.4281060195 -0.0360573109
C 6.0 -2.4398966398 2.0384522985 -0.0369277532
C 6.0 -1.1705626592 1.4568758849 0.0043426651
C 6.0 -0.0368920384 2.2692270295 0.0463397090
C 6.0 -0.1608716158 3.6567296470 0.0474567534
O 8.0 -1.5150188987 5.5856986265 0.0085956806
H 1.0 -3.5635914604 3.8678041223 -0.0683724647
H 1.0 -3.3243372780 1.4071312337 -0.0696971834
H 1.0 0.7172866715 4.2936450185 0.0800204670
Cl 17.0 1.5254339412 1.5493448083 0.0971227407
H 1.0 -2.4514883453 5.8417588700 -0.0221857386
H 1.0 -1.0718228246 0.3749224696 0.0035532657
$END
to here -----

Results of geometrical optimization...
HOMO (-6.20 eV):



LUMO (-0.27 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/