[GAMESS] boracyclopropane (ボラシクロプロパン)

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 boracyclopropane (ボラシクロプロパン) 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
B 5.0 -1.8099561376 3.4885500785 0.0410223740
C 6.0 -2.5781158367 2.2010791262 -0.0557239538
C 6.0 -1.0759097712 2.1814236574 -0.0569932788
H 1.0 -3.0905917801 1.9831433805 -0.9856527311
H 1.0 -3.0908208952 1.8465518553 0.8308567932
H 1.0 -0.5708860640 1.9501746665 -0.9877870046
H 1.0 -0.5711562362 1.8135841851 0.8287225970
H 1.0 -1.7954304577 4.5933466506 0.1239533022
$END
to here -----

Results of geometrical optimization...
HOMO (-6.78 eV):



LUMO (-1.03 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/