[GAMESS] 1-oxo-1-phosphacycloprop-2-ene (1-オキソ-1-ホスファシクロプロプ-2-エン)

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 1-oxo-1-phosphacycloprop-2-ene (1-オキソ-1-ホスファシクロプロプ-2-エン) 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 -5.0727656857 0.2744523177 -0.7542753165
P 15.0 -5.5278783914 1.8925709978 -0.4779727756
C 6.0 -4.0637130638 1.1134627405 -0.8696473260
H 1.0 -3.0002140493 1.0114530241 -0.8021510256
H 1.0 -5.1484789851 -0.7749972358 -0.5569790820
O 8.0 -5.8071590774 2.4184799425 0.9028308813
H 1.0 -6.1123038674 2.4360362505 -1.6403819753
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-8.65 eV):



HOMO-1 (-7.51 eV):



HOMO (-7.05 eV):



LUMO (-0.76 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/