[GAMESS] cis-2-butene (cis-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 cis-2-butene (cis-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 -3.6513678067 1.0653120347 0.1123917210
C 6.0 -2.3340928445 1.7708445333 0.1391469864
H 1.0 -4.2753791237 1.4823274979 -0.6843915383
H 1.0 -4.1695363266 1.2168361109 1.0645139592
H 1.0 -3.5674180936 -0.0096547924 -0.0571095762
C 6.0 -1.1105370042 1.2369963214 -0.0013256951
C 6.0 -0.7539463410 -0.1978586323 -0.2163332205
H 1.0 -0.2163636033 -0.3060361882 -1.1635142990
H 1.0 -1.6192784215 -0.8632432432 -0.2434397090
H 1.0 -0.0954909859 -0.5378715346 0.5891650722
H 1.0 -0.2581321013 1.9147989381 0.0449117253
H 1.0 -2.3987313094 2.8476732481 0.2910823789
$END
to here -----

Results of geometrical optimization...
three HOMOs (-6.29 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/