[GAMESS] 1-oxo-1-phosphacyclopentane (1-オキソ-1-ホスファシクロペンタン)

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-phosphacyclopentane (1-オキソ-1-ホスファシクロペンタン) 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 -4.5773396729 2.3937269111 0.2056480777
C 6.0 -5.9358004225 1.3350321455 0.8429466402
C 6.0 -3.8724170418 1.0585169610 -0.8404568080
O 8.0 -3.6230182815 2.6951327182 1.3345183718
H 1.0 -5.0726108452 3.4382185724 -0.6031596174
C 6.0 -4.5470819850 -0.2372785917 -0.3970175975
H 1.0 -2.7845121527 1.0117152285 -0.7464657337
H 1.0 -4.1262299143 1.2869224592 -1.8810194992
C 6.0 -5.9974728838 0.1258245170 -0.0867045752
H 1.0 -6.5162212681 0.3971375026 -1.0136278595
H 1.0 -6.5365407716 -0.7062480602 0.3752151570
H 1.0 -4.0602278192 -0.6150837595 0.5099663912
H 1.0 -4.4752995008 -1.0091651090 -1.1683046847
H 1.0 -6.8783890304 1.8878270635 0.8647069874
H 1.0 -5.6853509922 1.0214889206 1.8618897622
$END
to here -----

Results of geometrical optimization...
HOMO (-6.83 eV):



LUMO (+1.33 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/