[GAMESS] dimethylphosphine (ジメチルホスフィン)

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 dimethylphosphine (ジメチルホスフィン) 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 -1.5145174074 1.8613835997 -0.2203041135
H 1.0 -0.2186273311 2.1474865533 0.2706348031
C 6.0 -2.2174734803 3.5520489972 -0.1053203635
C 6.0 -2.2192172814 1.1331158439 1.3089910974
H 1.0 -1.7764148811 4.1963021253 -0.8718694410
H 1.0 -2.0146468558 3.9999644712 0.8714894636
H 1.0 -3.2999878974 3.5313719135 -0.2590351246
H 1.0 -1.7794586524 0.1485654664 1.4946400816
H 1.0 -3.3018289510 1.0106263703 1.2149723891
H 1.0 -2.0161014121 1.7643711916 2.1785810523
$END
to here -----

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



LUMO (+1.41 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/