[GAMESS] methylidenecycloheptane (メチリデンシクロヘプタン)

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 methylidenecycloheptane (メチリデンシクロヘプタン) 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 -5.2757569546 4.2634226939 -0.2317947559
C 6.0 -6.6748350616 4.6793207565 0.1566789290
C 6.0 -4.8541851065 2.8487985792 0.0740930717
C 6.0 -4.4278669903 5.1318806114 -0.8096786092
H 1.0 -4.7201349272 6.1545323315 -1.0271230692
H 1.0 -3.4166882812 4.8448028856 -1.0837136744
C 6.0 -5.7577733501 1.7714451831 -0.5331081553
H 1.0 -4.8057638179 2.7225903847 1.1631389937
H 1.0 -3.8341945282 2.6752745657 -0.2933023498
C 6.0 -7.1241576075 1.6915242197 0.1439461437
H 1.0 -5.2558453651 0.8061249070 -0.3886271318
H 1.0 -5.8639589781 1.9082235241 -1.6158277211
C 6.0 -7.7254080356 4.0674629018 -0.7668523911
H 1.0 -6.7608181433 5.7718732649 0.0907978286
H 1.0 -6.8706142220 4.4273286937 1.2055798472
C 6.0 -8.1799949408 2.6578815394 -0.3900339131
H 1.0 -8.9747025591 2.7333559107 0.3636074476
H 1.0 -8.6555587976 2.2113606291 -1.2728401961
H 1.0 -7.3597289183 4.0648135172 -1.8021778925
H 1.0 -8.6133007693 4.7128303411 -0.7687458902
H 1.0 -7.0110811978 1.8350511955 1.2258587839
H 1.0 -7.5168905260 0.6738868430 0.0213071598
$END
to here -----

Results of geometrical optimization...
HOMO (-6.34 eV):



LUMO (+0.87 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/