[GAMESS] propene (プロペン)

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 propene (プロペン) 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 -2.8348098790 1.1628698698 0.0309690331
C 6.0 -1.6099627876 1.6993131051 -0.0328656337
C 6.0 -0.3451056546 0.9056243428 -0.0119550636
H 1.0 -0.5318635199 -0.1664478691 0.1061362899
H 1.0 0.2873142624 1.2344289362 0.8183486470
H 1.0 0.2056520635 1.0569405417 -0.9452683896
H 1.0 -3.7186198570 1.7931568044 0.0119275529
H 1.0 -2.9856962450 0.0901464947 0.1011799972
H 1.0 -1.5078307967 2.7799069511 -0.1041324435
$END
to here -----

Results of geometrical optimization...
three HOMOs (-6.69 eV)。



LUMO (+0.87 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/