[GAMESS] vinylienecarbene (ビニリデンカルベン) [cyclopropyne (シクロプロピン)]

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 cyclopropyne (シクロプロピン) was tried at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level. However, GAMESS showed the structure of vinylienecarbene (ビニリデンカルベン).

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 -3.4533727498 2.6203955666 0.0383403549
C 6.0 -4.5771598382 1.7475375319 -0.2117583889
C 6.0 -3.5183475068 1.1969680787 -0.2003234633
H 1.0 -3.2886608790 2.9582009414 1.0515835533
H 1.0 -3.1144268074 3.2555417460 -0.7651680502
$END
to here -----

Results of geometrical optimization...
HOMO: (-7.21 eV)



LUMO: (-3.67 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/