[GAMESS] triisopropylphosphine (トリイソプロピルホスフィン)

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 triisopropylphosphine (トリイソプロピルホスフィン) 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 -1.5471762254 2.2335899807 0.0841939875
C 6.0 -2.0116756616 1.2451434146 1.5733009263
C 6.0 -1.5112640644 1.9253925194 2.8554791576
H 1.0 -1.5655891926 0.2471964161 1.5158707224
C 6.0 -3.5286030030 1.0752860766 1.7073516860
C 6.0 -2.1706409282 1.3362333131 -1.4069370440
C 6.0 0.2925189479 2.0888701516 -0.0884424077
H 1.0 0.5026161913 2.1213821217 -1.1650764276
C 6.0 0.9352708597 0.8198014615 0.4599113666
C 6.0 0.9761756420 3.3213732408 0.5154820692
C 6.0 -2.0455518301 -0.1813872701 -1.3933310267
H 1.0 -1.5603088362 1.6979502250 -2.2450175029
C 6.0 -3.6064005493 1.7554969269 -1.7406297562
H 1.0 0.8780504394 0.7610741563 1.5506863145
H 1.0 1.9989936811 0.7918308638 0.1960174609
H 1.0 0.4832976912 -0.0883025620 0.0581050313
H 1.0 0.5874278718 4.2492722333 0.0805497654
H 1.0 2.0542277352 3.2966911641 0.3199394056
H 1.0 0.8402849180 3.3809112295 1.6001473019
H 1.0 -3.9087022280 1.3429458929 -2.7101102200
H 1.0 -3.7008595534 2.8453236626 -1.8090801878
H 1.0 -4.3304688951 1.4051901990 -1.0004364651
H 1.0 -2.4890950791 -0.6108599624 -2.2992338528
H 1.0 -2.5472231508 -0.6416745904 -0.5380412610
H 1.0 -1.0004947844 -0.4979975582 -1.3831035083
H 1.0 -0.4213596473 1.9962294660 2.8902283995
H 1.0 -1.8166167098 1.3548949365 3.7401213593
H 1.0 -1.9135222069 2.9399410422 2.9602290530
H 1.0 -3.9367909345 0.4355995119 0.9209266007
H 1.0 -4.0543645873 2.0361933685 1.6713885933
H 1.0 -3.7830351753 0.5923956727 2.6579532076
$END
to here -----

Results of geometrical optimization...
HOMO (-5.55 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/