[GAMESS] trans-2-butene (trans-2-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 trans-2-butene (trans-2-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 -2.1915558529 1.6380085885 0.2464806151
C 6.0 -1.0107961238 1.1380130203 -0.1480575632
C 6.0 -0.7207655797 -0.3232075285 -0.2662289018
H 1.0 -0.4395089991 -0.5648037552 -1.2957563758
H 1.0 -1.5828121260 -0.9400172422 0.0060945814
H 1.0 0.1123740618 -0.5916319492 0.3904498730
H 1.0 -0.1958388661 1.8113098054 -0.4041878835
C 6.0 -2.4815886202 3.0992292450 0.3646451637
H 1.0 -3.3148773638 3.3676036484 -0.2918652073
H 1.0 -1.6196166610 3.7160425768 0.0920938737
H 1.0 -2.7626249189 3.3408720363 1.3942216340
H 1.0 -3.0065104706 0.9647116753 0.5026189985
$END
to here -----

Results of geometrical optimization...
three HOMOs (-6.31 eV)。



LUMO (+1.09 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/