[GAMESS] triethylphosphine (トリエチルホスフィン)

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 triethylphosphine (トリエチルホスフィン) 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 -1.5287036966 2.4095070106 -0.0165045621
C 6.0 -2.0729312490 1.5679134714 1.5362234224
C 6.0 -2.0087440006 2.4702275177 2.7564261028
H 1.0 -1.4856113420 0.6601435683 1.7099547244
H 1.0 -3.1141861146 1.2524690151 1.4127145157
C 6.0 -2.0139672766 1.1226707641 -1.2589273807
C 6.0 0.2940641189 2.0972407651 0.0017449263
H 1.0 -0.9826931118 2.7472001056 3.0090581973
H 1.0 -2.4297332793 1.9526240361 3.6250250896
H 1.0 -2.5819284155 3.3918239730 2.6072871648
H 1.0 0.5097548193 1.0896729565 0.3732847906
C 6.0 1.0727286551 3.1246155468 0.8031838703
H 1.0 0.6506910055 2.1370151583 -1.0337722903
H 1.0 0.8537933940 3.0608074492 1.8713971386
H 1.0 0.8561722576 4.1460522748 0.4713177736
H 1.0 2.1479410145 2.9549713043 0.6814567251
H 1.0 -1.7149853109 0.1290556076 -0.9102056576
H 1.0 -1.4673042578 1.3184448434 -2.1889411763
C 6.0 -3.5026082888 1.1388444036 -1.5631118977
H 1.0 -4.1022233653 0.8969423082 -0.6790595476
H 1.0 -3.7349979528 0.3956863011 -2.3330727972
H 1.0 -3.8265893378 2.1169671083 -1.9332381989
$END
to here -----

Results of geometrical optimization...
HOMO (-5.80 eV):



LUMO (+1.52 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/