[GAMESS] 1-oxo-1-phosphacyclopropane (1-オキソ-1-ホスファシクロプロパン)

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 1-oxo-1-phosphacyclopropane (1-オキソ-1-ホスファシクロプロパン) 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
P 15.0 -4.4697191104 2.7654864519 -0.2097486444
C 6.0 -5.2669076812 1.1464889585 0.2057324039
C 6.0 -3.8533700797 1.0902602133 -0.2574910055
H 1.0 -6.0669950481 0.8814407125 -0.4680912285
H 1.0 -5.4554442554 0.9839531418 1.2590345167
H 1.0 -3.6883059315 0.6471303298 -1.2316282655
H 1.0 -3.0973471736 0.8352711579 0.4754511108
O 8.0 -4.2319375450 3.1932765006 1.2105854619
H 1.0 -5.3729418403 3.2856942198 -1.1601086373
$END
to here -----

Results of geometrical optimization...
HOMO (-6.75 eV):



LUMO (+0.90 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/