[GAMESS] diethylphosphine (ジエチルホスフィン)

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 diethylphosphine (ジエチルホスフィン) 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 -1.6332718369 2.2521466698 -0.2300106602
C 6.0 -2.1512955282 1.4773954943 1.3644353961
C 6.0 -3.6633855449 1.4328412916 1.5013079764
H 1.0 -1.7276069935 2.0516622726 2.1948238997
H 1.0 -1.7509979173 0.4597851256 1.4274141812
H 1.0 -1.9942490300 1.1915743516 -1.0946927373
C 6.0 0.1815341712 1.9185923323 -0.1516219212
H 1.0 -4.0992203107 2.4378229570 1.4709596847
H 1.0 -3.9411419244 0.9765828878 2.4571409770
H 1.0 -4.1218566108 0.8412757406 0.7015005236
H 1.0 0.6140992240 2.4873912902 0.6779119029
C 6.0 0.8790003198 2.3032327762 -1.4449509309
H 1.0 0.3525334242 0.8557758151 0.0509566929
H 1.0 0.7553719740 3.3695183110 -1.6658619107
H 1.0 0.4896182596 1.7343826841 -2.2962025524
H 1.0 1.9521055178 2.0998877076 -1.3683868845
$END
to here -----

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



LUMO (+1.25 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/