[GAMESS] sec-butyllithium (sec-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 sec-butyllithium (sec-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 -5.4658962182 3.8817509699 -0.2824225583
C 6.0 -5.6471287660 2.4485925421 0.2129876339
H 1.0 -4.4493317711 4.2363790138 -0.0816584016
H 1.0 -6.1621920302 4.5588369974 0.2237131607
H 1.0 -5.6439403517 3.9565286832 -1.3604705717
C 6.0 -7.0787434443 1.9745119436 -0.0277392252
H 1.0 -7.7944851245 2.6228358516 0.4888471309
H 1.0 -7.2190481883 0.9554422369 0.3480995701
H 1.0 -7.3262815888 1.9792194215 -1.0945967034
C 6.0 -4.6504337525 1.5145388311 -0.4699164713
H 1.0 -4.7550949843 0.4918785459 -0.0921778114
Li 3.0 -2.7902495767 2.0986927822 -0.1251281398
H 1.0 -4.8031182330 1.4923636894 -1.5541989513
H 1.0 -5.4541647533 2.4295563275 1.2923243162
$END
to here -----

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



LUMO (-1.36 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/