[GAMESS] phenyllithium (フェニルリチウム)

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 phenyllithium (フェニルリチウム) 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
C 6.0 -3.2623364812 4.5463109395 -1.0140681972
C 6.0 -4.4766205819 3.8800984156 -1.1765072516
C 6.0 -4.5289404970 2.4903096459 -1.0721473812
C 6.0 -2.1002392846 3.8228092802 -0.7472516179
C 6.0 -3.3669517397 1.7668870347 -0.8053566402
C 6.0 -2.1525346369 2.4331741499 -0.6428999333
H 1.0 -1.1536743150 4.3421866491 -0.6206302200
Li 3.0 -3.1902503361 6.4595715775 -1.1577251446
H 1.0 -5.4755269830 1.9710151422 -1.1987794024
H 1.0 -5.3824504799 4.4439934890 -1.3844802445
H 1.0 -1.2467597601 1.8692043465 -0.4349306640
H 1.0 -3.4076839996 0.6836186549 -0.7240048752
$END
to here -----

Results of geometrical optimization...
HOMO (-5.17 eV):



LUMO (-1.31 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/