[GAMESS] butyllithium (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 butyllithium (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 -2.4943909334 0.7842118249 -0.0705822363
C 6.0 -3.0950212227 2.1717736661 -0.0551804080
H 1.0 -2.7214960272 2.7622448164 -0.8962699736
H 1.0 -2.8359481812 2.6917351429 0.8728875108
C 6.0 -4.6099842527 2.0993160853 -0.1553648211
Li 3.0 -0.5209090740 0.8786242384 0.0592470619
H 1.0 -2.7537722125 0.2641150302 -0.9984881068
H 1.0 -2.8676320782 0.1938611092 0.7707176872
H 1.0 -4.8845021231 1.5936397555 -1.0574908590
C 6.0 -5.2062878243 3.4972925155 -0.1333659350
H 1.0 -4.9923154537 1.5554294634 0.6830325759
H 1.0 -4.8347633409 4.0572181525 -0.9660440476
H 1.0 -4.9606004110 3.9904332671 0.7838853359
H 1.0 -6.2715781231 3.4264450529 -0.2043392842
$END
to here -----

Results of geometrical optimization...
HOMO (-4.24 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/