[GAMESS] methylidenecyclopentane (メチリデンシクロペンタン)

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 methylidenecyclopentane (メチリデンシクロペンタン) 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 -1.6704523726 3.3534702979 0.1663525204
C 6.0 -3.1489594892 3.2643595947 -0.1922730074
C 6.0 -3.5592048330 1.8809096592 0.2928750509
H 1.0 -3.2824164287 3.3388982911 -1.2787728810
H 1.0 -3.7363975179 4.0597380829 0.2759756571
C 6.0 -1.2024193211 1.9302926541 0.0327167250
H 1.0 -1.5528469651 3.6879602227 1.2031999567
H 1.0 -1.1386432034 4.0404370227 -0.4981342569
C 6.0 -2.3756684813 0.9962942161 -0.0807048577
H 1.0 -4.4915562449 1.5393665434 -0.1664405830
H 1.0 -3.7002366682 1.8885127836 1.3809486031
H 1.0 -2.4759155686 0.6481386901 -1.1148595116
H 1.0 -2.2969205749 0.1324385643 0.5859360718
C 6.0 0.0802180282 1.5488181988 0.0137219358
H 1.0 0.8846606666 2.2722869734 0.0987213409
H 1.0 0.3552895827 0.5032185648 -0.0875749979
$END 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 -----

to here -----

Results of geometrical optimization...
HOMO (-6.26 eV):



LUMO (+0.68 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/