[GAMESS] trimethylphosphine (トリメチルホスフィン)

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 trimethylphosphine (トリメチルホスフィン) 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 -1.7816529533 1.7796995806 -0.3595340022
C 6.0 0.0266781208 1.9353958610 -0.0951230830
C 6.0 -2.2866956129 3.5296139015 -0.1423846253
C 6.0 -2.2851081029 1.0989695452 1.2675475501
H 1.0 -1.9206354017 4.1374818542 -0.9754008457
H 1.0 -1.8949190785 3.9535184668 0.7863136460
H 1.0 -3.3778400187 3.6106983257 -0.1201670798
H 1.0 -1.9189371081 0.0736366055 1.3806416693
H 1.0 -3.3750997323 1.0788598442 1.3510554043
H 1.0 -1.8906562950 1.6940314711 2.0966131977
H 1.0 0.4877573522 2.4760577712 -0.9260848851
H 1.0 0.4894805636 0.9449499837 -0.0386847230
H 1.0 0.2573890382 2.4714771337 0.8302466572
$END
to here -----

Results of geometrical optimization...
HOMO (-5.92 eV):



LUMO (+1.82 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/