[GAMESS] vinyl bromide (臭化ビニル)

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 vinyl bromide (臭化ビニル) 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 -5.2380530979 1.5119713551 0.0000000000
C 6.0 -4.1453543309 2.2782945444 -0.0000000000
H 1.0 -6.2261845946 1.9569440444 0.0000000000
H 1.0 -5.1729644361 0.4276611109 -0.0000000000
H 1.0 -4.1996608694 3.3613167697 0.0000000000
Br 35.0 -2.4128196965 1.6214072340 -0.0000000000
$END
to here -----

Results of geometrical optimization...
HOMO (-6.94 eV):



LUMO (-0.03 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/