[GAMESS] isobutene (イソブテン)

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 isobutene (イソブテン) 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 -2.0937224204 1.7124246367 0.2170390823
C 6.0 -0.8981937283 1.2540891677 -0.1858451430
C 6.0 -2.3857239769 3.1801895292 0.3361807814
H 1.0 -3.2167000960 3.4566394271 -0.3208004877
H 1.0 -1.5226872927 3.7952689102 0.0598148833
H 1.0 -2.6579782105 3.4308286334 1.3665340774
C 6.0 -3.2210574944 0.7878330835 0.5761884542
H 1.0 -2.9405367625 -0.2650080866 0.4671938871
H 1.0 -4.0842414517 0.9722299579 -0.0715425873
H 1.0 -3.5255114974 0.9464175812 1.6158051966
H 1.0 -0.0879134149 1.9300456063 -0.4438120204
H 1.0 -0.6952997472 0.1909724802 -0.2692910662
$END
to here -----

Results of geometrical optimization...
three HOMOs (-6.42 eV)。



LUMO (+0.93 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/