[GAMESS] methylidenecyclobutane (メチリデンシクロブタン)

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 methylidenecyclobutane (メチリデンシクロブタン) 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 -5.0341016072 4.0213948135 -0.2703387615
C 6.0 -6.5087497423 3.6780817396 -0.3004874593
C 6.0 -4.6446715615 2.7008381281 0.3603893904
C 6.0 -4.3371073405 5.0944790459 -0.6495552079
H 1.0 -4.8384583155 5.9513124855 -1.0858673145
H 1.0 -3.2601275958 5.1238769157 -0.5262984102
C 6.0 -6.0159147984 2.2221960591 -0.1615176334
H 1.0 -5.9593583331 1.6838917293 -1.1170362532
H 1.0 -6.5881242301 1.6041449357 0.5385459679
H 1.0 -4.5506365526 2.7081974177 1.4511134442
H 1.0 -3.7895889469 2.1707762175 -0.0693849552
H 1.0 -7.0539874958 3.8821369005 -1.2267215680
H 1.0 -7.0957038536 4.0424489615 0.5488028973
$END
to here -----

Results of geometrical optimization...
HOMO (-6.39 eV):



LUMO (+0.65 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/