[GAMESS] trans-1,2-dilithioethene (trans-1,2-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 trans-1,2-dilithioethene (trans-1,2-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 -4.5240249274 3.5072662297 -1.0968541497
C 6.0 -3.2075194498 3.5452410073 -0.8739224007
Li 3.0 -5.5463146834 5.1232354219 -1.2699645903
H 1.0 -5.0498906436 2.5613121682 -1.1859021376
H 1.0 -2.6818292759 4.4901434080 -0.7849041384
Li 3.0 -2.1857601277 1.9289267578 -0.7009017816
$END
to here -----

Results of geometrical optimization...
HOMO (-2.94 eV):



LUMO (-0.87 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/