[GAMESS] phosphacyclopropane (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 phosphacyclopropane (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
C 6.0 -1.3677073890 2.1406642028 0.0978614045
C 6.0 -2.0701028673 1.4092555972 -0.9964193605
P 15.0 -1.3169988469 2.9889591896 -1.5186784766
H 1.0 -3.1531007488 1.3860437294 -0.9979588593
H 1.0 -1.6042708851 0.5176342509 -1.3981201295
H 1.0 -2.4477796623 3.8252860158 -1.3513506133
H 1.0 -0.4188620090 1.7508674239 0.4474374292
H 1.0 -1.9579173885 2.6294882979 0.8627361273
$END
to here -----

Results of geometrical optimization...
HOMO (-7.05 eV):



LUMO (+0.60 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/