[GAMESS] propargyllithium (プロパルギルリチウム)

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 propargyllithium (プロパルギルリチウム) 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 -4.9795871668 1.8916281006 0.0000000000
C 6.0 -3.7179110705 2.1943296621 0.0000000000
C 6.0 -2.4562770662 2.4972066143 0.0000000000
Li 3.0 -1.1186566643 1.1198280678 0.0000000000
H 1.0 -5.9461576492 1.6597283323 0.0000000000
H 1.0 -2.2671153947 3.1495886735 0.8267499687
H 1.0 -2.3318248020 2.9264184296 -0.9722082347
$END
to here -----

Results of geometrical optimization...
HOMO (-5.01 eV):



LUMO (-1.12 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/