[GAMESS] allyllithium (アリルリチウム)

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 allyllithium (アリルリチウム) 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 -2.6709281750 1.1980864260 -0.0640694082
C 6.0 -3.2715584643 2.5856482672 -0.0486675799
C 6.0 -4.7865214943 2.5131906864 -0.1488519930
Li 3.0 -3.3453341275 0.1308249439 1.4612271335
H 1.0 -1.5797804296 1.2514792312 0.0089678048
H 1.0 -2.9287669363 0.6773091847 -0.9903084266
H 1.0 -5.3455820441 3.3806413171 -0.1510210902
H 1.0 -5.2560411070 1.5965451719 -0.2147028394
H 1.0 -2.7283485819 3.4604008296 0.0202887697
$END

to here -----

Results of geometrical optimization...
HOMO (-4.32 eV):



LUMO (-0.95 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/