[GAMESS] triisobutylphosphine (トリイソブチルホスフィン)

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 triisobutylphosphine (トリイソブチルホスフィン) 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 -1.4735175678 2.3892531839 0.2133357427
C 6.0 -2.4120091401 1.4477961097 1.5066790181
C 6.0 -2.4211446401 2.0830576693 2.9056161132
H 1.0 -2.0031001659 0.4321382775 1.5623800968
H 1.0 -3.4504863487 1.3460257844 1.1725155578
C 6.0 -1.8172698029 1.3052707937 -1.2601961612
C 6.0 0.2758189542 1.8665559776 0.5614607551
H 1.0 0.3020103660 1.0582405831 1.3003600762
C 6.0 1.2035555997 3.0223083841 0.9824312834
H 1.0 0.6672625266 1.4407943502 -0.3707963681
H 1.0 -1.3930814988 2.2195804265 3.2570413513
C 6.0 -3.1133742773 1.1356890379 3.8916122028
C 6.0 -3.1311580019 3.4411824851 2.9331887670
H 1.0 -2.6000215427 4.1875547018 2.3351441015
H 1.0 -3.1875580216 3.8291734740 3.9558282677
H 1.0 -4.1537227386 3.3619940937 2.5468134877
H 1.0 1.0255203930 3.8965075561 0.3429977382
C 6.0 2.6661169068 2.6045379688 0.7874580654
C 6.0 0.9963964878 3.4456055320 2.4377394132
H 1.0 2.8671725861 2.3724474089 -0.2638974473
H 1.0 2.9100832107 1.7192472849 1.3844143686
H 1.0 3.3458845967 3.4112113765 1.0826159880
C 6.0 -3.2676921283 1.3373897057 -1.7731307249
H 1.0 -1.5486030934 0.2769672129 -0.9889429867
H 1.0 -1.1386764347 1.6083619037 -2.0668077803
H 1.0 -3.9614418228 1.1141946974 -0.9550269013
C 6.0 -3.4573768318 0.2472993601 -2.8338939257
C 6.0 -3.6571471689 2.6945620117 -2.3657964421
H 1.0 -3.2236265199 -0.7408097943 -2.4231495678
H 1.0 -2.8088981075 0.4175957882 -3.6999831209
H 1.0 -4.4942880439 0.2228607282 -3.1858295790
H 1.0 -2.5998624840 0.1695559898 3.9296915487
H 1.0 -4.1555690702 0.9557758144 3.6039509434
H 1.0 -3.1096418690 1.5552266306 4.9031216651
H 1.0 0.0163035872 3.9085906081 2.5790123094
H 1.0 1.7459381315 4.1848414368 2.7408011072
H 1.0 1.0788242292 2.5897438111 3.1164000902
H 1.0 -4.6761088227 2.6611372944 -2.7673087251
H 1.0 -2.9838922008 2.9812503466 -3.1804230712
H 1.0 -3.6347508859 3.4849253423 -1.6094598527
$END
to here -----

Results of geometrical optimization...
HOMO (-5.74 eV):



LUMO (+1.55 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/