[GAMESS] 1-lithio-2-cyclopropene (1-リチオ-2-シクロプロペン)

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-lithio-2-cyclopropene (1-リチオ-2-シクロプロペン) 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 -1.3360887702 0.2666015109 -0.8040335260
C 6.0 0.0277917463 0.8225020068 -1.1008366430
C 6.0 -1.1877534731 1.6918584653 -1.2556161328
Li 3.0 -1.8129703686 -0.0635706993 1.0891041480
H 1.0 -1.7577236859 -0.4469914652 -1.5021946111
H 1.0 -1.6109825366 2.6018453885 -1.4960843417
H 1.0 1.0507282128 0.6981931232 -1.1571597019
$END

to here -----

Results of geometrical optimization...
HOMO (-3.59 eV):



LUMO (-1.25 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/