[GAMESS] isobutyllithium (イソブチルリチウム)

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 isobutyllithium (イソブチルリチウム) 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 -2.3335974376 1.0129491892 -0.4231792725
C 6.0 -2.9342277269 2.4005110304 -0.4077774442
H 1.0 -2.5607025314 2.9909821807 -1.2488670098
H 1.0 -2.6751546854 2.9204725072 0.5202904746
C 6.0 -4.4491907569 2.3280534496 -0.5079618573
Li 3.0 -0.3601155782 1.1073616027 -0.2933499743
H 1.0 -2.5929787167 0.4928523945 -1.3510851430
H 1.0 -2.7068385824 0.4225984735 0.4181206510
H 1.0 -4.8365543017 1.7811504119 0.3261523744
H 1.0 -4.7377564186 1.8584516040 -1.4250790610
C 6.0 -5.0191017326 3.7370494978 -0.4897515330
H 1.0 -4.7403684743 4.2233239495 0.4217005657
H 1.0 -6.0846309800 3.7068925928 -0.5826922888
H 1.0 -4.6229650044 4.2874180806 -1.3174411582
$END

to here -----

Results of geometrical optimization...
HOMO (-4.33 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/