[GAMESS] cycloheptene (シクロヘプテン)

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 cycloheptene (シクロヘプテン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 1.4712391608 2.5190362217 0.0117803835
C 6.0 1.6694691184 1.1787560019 -0.6272940267
C 6.0 0.3012032596 3.1386106274 0.2207266340
H 1.0 2.3822213158 3.0405115647 0.3032292694
C 6.0 -1.3840463054 1.2258174756 0.3811853665
C 6.0 -1.0582400266 2.6229149872 -0.1403123545
H 1.0 0.3237951752 4.1303157964 0.6707308626
H 1.0 -1.1926781698 2.6734927908 -1.2277248729
H 1.0 -1.7946741475 3.3158513273 0.2867444956
C 6.0 0.8547068420 0.0404806552 -0.0185392761
H 1.0 2.7308398956 0.9197840264 -0.5212660571
H 1.0 1.4848065710 1.2558798302 -1.7057922077
C 6.0 -0.6382172785 0.0999078543 -0.3295912781
H 1.0 -2.4589579157 1.0569481412 0.2395161441
H 1.0 -1.2028295431 1.1714802795 1.4624657018
H 1.0 1.0101290119 -0.0001822979 1.0673570510
H 1.0 1.2433069503 -0.9032365716 -0.4215010201
H 1.0 -0.7947608064 0.1697436473 -1.4134496385
H 1.0 -1.0852087243 -0.8508821605 -0.0136391896
$END
to here -----

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



LUMO (+0.80 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/