[GAMESS] cyclobutyllithium (シクロブチルリチウム)

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 cyclobutyllithium (シクロブチルリチウム) 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 -0.3314869404 0.4902113382 -0.6979839228
C 6.0 -1.1807278988 0.1100736171 0.5204015365
C 6.0 0.4306370836 1.5128221927 0.1526699168
H 1.0 -0.9006915712 0.9273446338 -1.5246845629
H 1.0 0.2887700108 -0.3237047592 -1.0848524122
C 6.0 -0.3897983845 1.1021622895 1.3808482075
Li 3.0 -0.9987334966 -1.7799106527 1.0818616841
H 1.0 -2.2433205375 0.3501702723 0.4199202198
H 1.0 0.1972493389 0.6368267572 2.1781550278
H 1.0 -0.9941826941 1.9085556110 1.8085723930
H 1.0 0.2859260188 2.5519784719 -0.1572858883
H 1.0 1.5035980085 1.3142893680 0.2412068774
$END

to here -----

Results of geometrical optimization...
HOMO (-4.08 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/