[GAMESS] 1-butene (1-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 1-butene (1-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 -2.9290150231 1.1555955374 -0.0049984787
C 6.0 -1.7051963988 1.6799546392 -0.1459664354
C 6.0 -0.4397189426 0.8725843015 -0.1459686028
H 1.0 -0.6580068212 -0.1991431054 -0.0765253299
C 6.0 0.4745446930 1.2728729725 1.0014716818
H 1.0 0.0793597895 1.0324940730 -1.0979896779
H 1.0 -3.8098079270 1.7911874752 -0.0182311891
H 1.0 -3.0826672909 0.0895241406 0.1266354424
H 1.0 -1.6040393737 2.7548244668 -0.2801091255
H 1.0 -0.0087417283 1.1035846281 1.9697617410
H 1.0 0.7512497403 2.3306179387 0.9385852879
H 1.0 1.3952878891 0.6811449050 0.9748846028
$END
to here -----

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



LUMO (+0.79 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/