[GAMESS] 1,2-dilithioethane (1,2-ジリチオエタン)

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 1,2-dilithioethane (1,2-ジリチオエタン) 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 -4.9762960166 3.5276587499 -1.1504079186
C 6.0 -3.4643767348 3.5173523079 -1.1327334049
Li 3.0 -5.6391395134 5.3296125400 -1.1493895342
H 1.0 -5.3740827891 3.0138502093 -0.2695664121
H 1.0 -5.3539182657 3.0218149272 -2.0437146857
H 1.0 -3.0867511753 4.0234485425 -0.2395708126
H 1.0 -3.0665899623 4.0309097025 -2.0137213608
Li 3.0 -2.8015389484 1.7153962011 -1.1332415551
$END
to here -----

Results of geometrical optimization...
HOMO (-6.26 eV):



LUMO (-2.64 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/