[GAMESS] tributylphosphine (トリブチルホスフィン)

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 tributylphosphine (トリブチルホスフィン) 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 -1.5178558886 2.5109541276 0.0600561924
C 6.0 -1.9488958441 1.6036952915 1.6170092512
C 6.0 -1.8854118137 2.4911257833 2.8595982183
H 1.0 -1.3004863285 0.7290056245 1.7373997522
H 1.0 -2.9728565716 1.2268635822 1.5191517724
C 6.0 -2.0347526014 1.2401917465 -1.1927969589
C 6.0 0.3149890570 2.2445736263 -0.0321417064
H 1.0 0.5667545647 1.2305745852 0.2974331694
C 6.0 1.1147626290 3.2765841055 0.7598824477
H 1.0 0.6028178933 2.3165221226 -1.0879666499
H 1.0 -2.5199743629 3.3763263734 2.7244382323
H 1.0 -0.8663325667 2.8548393092 3.0221425630
C 6.0 -2.3435467446 1.7271450323 4.1039364838
H 1.0 -3.3767844430 1.3853527258 3.9713433430
C 6.0 -2.2613730049 2.5923652841 5.3514579036
H 1.0 -1.7215367561 0.8354596372 4.2437324769
H 1.0 0.8310354254 4.2918364930 0.4550610888
C 6.0 2.6185315857 3.0862992101 0.5489965881
H 1.0 0.8957201152 3.1919050853 1.8286557066
H 1.0 2.8617931244 3.1892886804 -0.5150517688
H 1.0 2.9117865907 2.0748498277 0.8531393413
C 6.0 3.4258391685 4.0996614996 1.3447243566
C 6.0 -3.5458558039 1.2307838835 -1.4246736263
H 1.0 -1.6909207002 0.2490704331 -0.8758937131
H 1.0 -1.5301222171 1.4725407341 -2.1377711522
H 1.0 -4.0772027360 1.0103954073 -0.4914245799
C 6.0 -3.9323437848 0.1907701327 -2.4780309810
H 1.0 -3.8816296597 2.2230202164 -1.7528858105
H 1.0 -3.6016537207 -0.8040671409 -2.1570776926
H 1.0 -3.4251829960 0.4121812984 -3.4241873767
C 6.0 -5.4344701144 0.1642243853 -2.7113542918
H 1.0 3.1794938653 5.1223398719 1.0421632723
H 1.0 4.4966513235 3.9448668287 1.1795129723
H 1.0 3.2301570313 4.0017143379 2.4174174445
H 1.0 -2.8933995500 3.4808730668 5.2555107970
H 1.0 -1.2328456655 2.9198882958 5.5341577193
H 1.0 -2.5983862964 2.0282034664 6.2266952425
H 1.0 -5.6874174369 -0.5871171847 -3.4659701290
H 1.0 -5.7937749191 1.1358235227 -3.0652514237
H 1.0 -5.9702400889 -0.0860269742 -1.7901855397
$END
to here -----

Results of geometrical optimization...
HOMO (-5.77 eV):



LUMO (+1.61 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/