[GAMESS] cyclopentyllithium (シクロペンチルリチウム)

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 cyclopentyllithium (シクロペンチルリチウム) 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 -1.7274489458 0.5864723680 0.4678646382
C 6.0 -1.0830885260 1.4255615741 -0.6218713582
C 6.0 0.2766444517 1.7599389587 -0.0318377128
H 1.0 -1.6655218893 2.3198784141 -0.8596564045
H 1.0 -0.9656799783 0.8352097279 -1.5384521211
C 6.0 -0.5899987019 -0.2905641687 0.9748953094
H 1.0 -2.5727591976 -0.0012821326 0.0990864077
H 1.0 -2.0897743236 1.2331414111 1.2762072453
C 6.0 0.6950267773 0.4953478866 0.7117342631
Li 3.0 -0.5442956550 -1.9965929884 -0.0289856089
H 1.0 -0.7111245773 -0.5361593355 2.0345062270
H 1.0 1.3798644403 -0.1030491297 0.1001126278
H 1.0 1.2171333719 0.7407975396 1.6422610772
H 1.0 0.1820656645 2.5916586575 0.6769067461
H 1.0 1.0028433622 2.0517186085 -0.7959469280
$END
to here -----

Results of geometrical optimization...
HOMO (-3.92 eV):



LUMO (-1.31 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/