[GAMESS] phosphacyclobutane (ホスファシクロブタン)

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 phosphacyclobutane (ホスファシクロブタン) 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
C 6.0 -1.1904720959 2.2382813471 0.4539256876
C 6.0 -2.5326564371 1.1797632442 -1.0498167807
P 15.0 -1.2443681913 2.4513873546 -1.3713991434
H 1.0 -2.0864815068 3.5883165099 -1.4200702348
C 6.0 -1.8133670770 0.8300445618 0.2777676148
H 1.0 -1.0678805702 0.0285813017 0.1765422058
H 1.0 -2.4879543760 0.5324020627 1.0893962738
H 1.0 -1.8268909555 2.9730385034 0.9518845054
H 1.0 -0.1769948314 2.2610277698 0.8589463264
H 1.0 -2.5515634976 0.3883163675 -1.8014481050
H 1.0 -3.5172939468 1.6398966147 -0.9419915358
$END
to here -----

Results of geometrical optimization...
HOMO (-6.26 eV):



LUMO (+0.52 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/