[GAMESS] methylidenecyclopropane (メチリデンシクロプロパン) [cyclobutyne (シクロブチン)]

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 cyclobutyne (シクロブチン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level. However, GAMESS showed the structure of methylidenecyclopropane (メチリデンシクロプロパン).

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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -3.9236184916 2.9617476015 -0.0634431786
C 6.0 -4.0528655021 1.5376633250 0.0146338642
C 6.0 -2.9313545310 1.2626217929 0.0628212995
C 6.0 -2.0543629599 2.3329200669 0.0258384810
H 1.0 -4.2165274159 3.5525772693 0.8073250235
H 1.0 -4.1643481148 3.4477725610 -1.0121883184
H 1.0 -1.5494764103 2.6492277194 0.9393246644
H 1.0 -1.4972139795 2.5439223990 -0.8865431765
$END
to here -----

Results of geometrical optimization...
HOMO (-6.99 eV):



LUMO (-0.24 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/