[GAMESS] tert-butyllithium (tert-ブチルリチウム)

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 tert-butyllithium (tert-ブチルリチウム) 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 -2.1879924219 1.2432507688 -0.7513785888
C 6.0 -2.7886227112 2.6308126100 -0.7359767605
Li 3.0 -0.2145105625 1.3376631823 -0.6215492906
C 6.0 -2.5480822954 0.5212187484 -2.0395575533
C 6.0 -2.7068385824 0.4225984735 0.4181206510
H 1.0 -3.7737025984 0.3601428213 0.3652012520
H 1.0 -2.4072560711 0.8668995696 1.3442668895
H 1.0 -2.2938207495 -0.5631408509 0.3667956670
H 1.0 -2.4119835173 3.1922732451 -1.5653167829
H 1.0 -2.5544084254 3.1256723756 0.1833477093
H 1.0 -3.8527911297 2.5543607771 -0.8172214177
H 1.0 -2.1907430832 1.0841373040 -2.8764155981
H 1.0 -3.6078578868 0.3898615003 -2.1067957060
H 1.0 -2.0868727326 -0.4442748900 -2.0423456466
$END
to here -----

Results of geometrical optimization...
HOMO (-3.95 eV):



LUMO (-1.41 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/