[GAMESS] cis-1,2-dilithioethene (cis-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 cis-1,2-dilithioethene (cis-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 -4.5647856506 4.9366523341 -1.1037564068
C 6.0 -3.2482801730 4.9746271117 -0.8808246578
H 1.0 -5.1424326070 5.8497590928 -1.2015728220
Li 3.0 -5.4945334432 3.2641746018 -1.2611961631
H 1.0 -2.7225899991 5.9195295125 -0.7918063955
Li 3.0 -2.2265208508 3.3583128623 -0.7078040387
$END
to here -----

Results of geometrical optimization...
HOMO (-3.10 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/