[GAMESS] 1,1-dilithioethene (1,1-ジリチオエテン)

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 1,1-dilithioethene (1,1-ジリチオエテン) 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
C 6.0 -5.3737844033 3.4819505192 -1.2407490058
C 6.0 -4.0572789257 3.5199252968 -1.0178172568
H 1.0 -5.9514313597 4.3950572779 -1.3385654209
H 1.0 -5.8991403305 2.5369134922 -1.3297106681
Li 3.0 -3.1269818645 5.1920888071 -0.8602844895
Li 3.0 -3.0355196035 1.9036110473 -0.8447966377
$END
to here -----

Results of geometrical optimization...
HOMO (-2.72 eV):



LUMO (-1.33 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/