[GAMESS] ethyllithium (エチルリチウム)

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 ethyllithium (エチルリチウム) 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 -2.6709281750 1.1980864260 -0.0640694082
C 6.0 -3.2715584643 2.5856482672 -0.0486675799
H 1.0 -2.8980332688 3.1761194175 -0.8897571455
H 1.0 -3.0124854228 3.1056097440 0.8794003389
H 1.0 -4.3618549239 2.5335016192 -0.1207688185
Li 3.0 -0.6974463156 1.2924988395 0.0657598900
H 1.0 -2.9303094541 0.6779896313 -0.9919752787
H 1.0 -3.0441693198 0.6077357103 0.7772305153
$END
to here -----

Results of geometrical optimization...
HOMO (-4.19 eV):



LUMO (-1.25 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/