[GAMESS] phosphacyclopentane (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 phosphacyclopentane (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
C 6.0 -1.0930024645 2.0773691769 0.3834464863
C 6.0 -2.9447027993 1.4020972636 -1.3084074546
P 15.0 -1.4454189154 2.4899074545 -1.3902655644
H 1.0 -2.0846686999 3.7357995777 -1.1864444526
C 6.0 -1.3808755359 0.5806169336 0.4855463534
H 1.0 -1.7803571087 2.6363210773 1.0282016214
H 1.0 -0.0679773065 2.3211246988 0.6733593096
C 6.0 -2.5053357230 0.1901465099 -0.4860801047
H 1.0 -2.1411686623 -0.6009869501 -1.1535246742
H 1.0 -3.3608755709 -0.2334171916 0.0531493159
H 1.0 -1.6350137011 0.3058609342 1.5148013324
H 1.0 -0.4767292953 0.0117290104 0.2288279541
H 1.0 -3.3086976100 1.1168542892 -2.2992671882
H 1.0 -3.7457891190 1.9360216798 -0.7862673669
$END
to here -----

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



LUMO (+1.12 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/