[GAMESS] phosphacyclohexane (ホスファシクロヘキサン)

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 phosphacyclohexane (ホスファシクロヘキサン) 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 -1.2443163845 2.1066665705 0.5143661924
C 6.0 -3.1138804274 1.4753729064 -1.4162085321
P 15.0 -1.6311291616 2.5629339938 -1.2339876689
H 1.0 -2.2968701575 3.7873987413 -0.9896827148
C 6.0 -1.0267036253 0.6010560740 0.6519563476
H 1.0 -2.0638073168 2.4275510766 1.1669455325
H 1.0 -0.3446220557 2.6445273368 0.8308920413
C 6.0 -2.7598699809 0.0158215073 -1.1377552465
H 1.0 -3.5058701375 1.5770667400 -2.4335262525
H 1.0 -3.8991930330 1.8078043828 -0.7283384577
C 6.0 -2.2753254621 -0.2149431039 0.2982145283
H 1.0 -2.0534224321 -1.2804801356 0.4317523397
H 1.0 -3.0822994775 0.0295047033 0.9997585009
H 1.0 -0.7455435902 0.3780627510 1.6883664287
H 1.0 -0.1882268429 0.2766827015 0.0226064415
H 1.0 -1.9939202407 -0.3330480569 -1.8419949181
H 1.0 -3.6492547842 -0.6024214584 -1.3100727387
$END
to here -----

Results of geometrical optimization...
HOMO (-6.18 eV):



LUMO (+0.14 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/