[GAMESS] tripropylphosphine (トリ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 tripropylphosphine (トリ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 -1.5402927587 2.5666275897 0.0952207146
C 6.0 -1.9712789107 1.6646230982 1.6552282391
C 6.0 -1.8781818490 2.5442855227 2.8996318610
H 1.0 -1.3393826596 0.7766922440 1.7653658469
H 1.0 -3.0038883656 1.3083592455 1.5671207771
C 6.0 -2.0585326731 1.2894787176 -1.1519233762
C 6.0 0.2921916461 2.2975349001 0.0021023679
H 1.0 0.5416231661 1.2833688070 0.3321975008
C 6.0 1.0959550828 3.3272648246 0.7912723191
H 1.0 0.5797913251 2.3679161697 -1.0539390839
H 1.0 -2.4957763269 3.4428045303 2.7813586455
H 1.0 -0.8511918887 2.8839889185 3.0621609953
C 6.0 -2.3349322810 1.7915661604 4.1411727839
H 1.0 -3.3815269164 1.4835125167 4.0499448802
H 1.0 -2.2451081425 2.4301456278 5.0256119618
H 1.0 -1.7252906303 0.8974136104 4.3041273959
H 1.0 0.8287555480 4.3445377192 0.4790649743
C 6.0 2.5912076646 3.1263468410 0.5955989161
H 1.0 0.8776712347 3.2540298288 1.8605500436
H 1.0 2.8693172046 3.2436172080 -0.4566225371
H 1.0 2.8989740003 2.1284762873 0.9243725959
H 1.0 3.1521999137 3.8636177437 1.1791269767
C 6.0 -3.5694793077 1.2672262857 -1.3734801877
H 1.0 -1.7048407688 0.3021814166 -0.8351257243
H 1.0 -1.5618877528 1.5230872291 -2.1010438261
H 1.0 -4.0987189929 1.0524865537 -0.4381284396
C 6.0 -3.9587765355 0.2171543314 -2.4033510758
H 1.0 -3.9180401701 2.2497538161 -1.7165831124
H 1.0 -3.6576476487 -0.7833929871 -2.0762932263
H 1.0 -3.4861869257 0.4200810789 -3.3696289878
H 1.0 -5.0438313476 0.2133704554 -2.5497830033
$END
to here -----

Results of geometrical optimization...
HOMO (-5.80 eV):



LUMO (+1.58 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/