[GAMESS] cyclohexyllithium (シクロヘキシルリチウム)

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 cyclohexyllithium (シクロヘキシルリチウム) 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 -0.6164723994 -0.0869979764 0.2145592406
C 6.0 -0.1246184735 1.3571912296 0.3042993313
C 6.0 1.0820746130 1.5706172765 1.2133576257
H 1.0 -0.9565861424 1.9757921007 0.6643618056
H 1.0 0.1135809570 1.7368923489 -0.6969213721
C 6.0 0.4491228527 -1.1596926133 0.4207671237
Li 3.0 -1.4990761556 -0.3671055655 -1.5355694256
H 1.0 -1.4012133040 -0.2320029810 0.9684435153
C 6.0 1.4597002480 -0.8714778930 1.5316605918
H 1.0 0.9917729849 -1.3184712721 -0.5195054056
H 1.0 -0.0530544178 -2.1116970410 0.6350332403
C 6.0 1.2334038250 0.4582066916 2.2378027220
H 1.0 2.4657112104 -0.8736369693 1.0927674996
H 1.0 1.4531798158 -1.6847264026 2.2672435062
H 1.0 2.0832198746 0.6715893661 2.8967924706
H 1.0 0.3416195829 0.4033464896 2.8723446055
H 1.0 0.9988841682 2.5407749572 1.7172872886
H 1.0 1.9895403385 1.6195298093 0.5989220014
$END
to here -----

Results of geometrical optimization...
HOMO (-3.97 eV):



LUMO (-1.33 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/