[GAMESS] ethylphosphine (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 ethylphosphine (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 -1.3864327387 2.3635823407 -0.2938347018
C 6.0 -2.0431350522 1.5012183452 1.2001992536
C 6.0 -1.5897798145 0.0543366743 1.2783420416
H 1.0 -3.1374942348 1.5422053896 1.1793400004
H 1.0 -1.7109601189 2.0392676924 2.0935697144
H 1.0 -1.7300766919 1.3762491050 -1.2476197526
H 1.0 -0.0345213946 1.9668023595 -0.1609792995
H 1.0 -1.9292088058 -0.5209304090 0.4104998952
H 1.0 -1.9994809446 -0.4201966302 2.1760118423
H 1.0 -0.4976463721 -0.0220962910 1.3281409782
$END
to here -----

Results of geometrical optimization...
HOMO (-6.67 eV):



LUMO (+1.03 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/