[GAMESS] methylphosphine (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 methylphosphine (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 -1.4553823675 1.8279269386 -0.1081433087
H 1.0 -0.1133993878 2.1274868071 0.2261407233
C 6.0 -2.1142323232 3.5363010654 0.0027570866
H 1.0 -1.8281579227 1.4036854287 1.1893407454
H 1.0 -1.7570492440 4.1393894278 -0.8373686150
H 1.0 -1.7927112952 4.0133034117 0.9314166412
H 1.0 -3.2079260518 3.5268420958 -0.0205032255
$END
to here -----

Results of geometrical optimization...
HOMO (-6.75 eV):



LUMO (+1.01 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/