[GAMESS] cyclooctene (シクロオクテン)

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 cyclooctene (シクロオクテン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 1.4981953478 2.4060033017 0.0684807157
C 6.0 1.9159650818 1.1432703016 -0.6278694657
C 6.0 0.2853070894 2.9398476691 0.2724050785
H 1.0 2.3413545878 2.9598403703 0.4845477156
C 6.0 -1.6599792011 1.3873143600 0.6986455493
C 6.0 -1.0506659921 2.4578544766 -0.2036133931
H 1.0 0.2478390397 3.8697624914 0.8424081881
H 1.0 -1.0192146815 2.1455722869 -1.2520536633
H 1.0 -1.7180650505 3.3302276338 -0.1930912137
C 6.0 0.8717630287 0.0792797664 -0.9659327858
H 1.0 2.6769748547 0.6671706407 0.0053084854
H 1.0 2.4333658109 1.4279440134 -1.5526113856
C 6.0 -1.3707392489 -0.0520645194 0.2700141690
H 1.0 -2.7505238848 1.5133272148 0.6864565068
H 1.0 -1.3493146758 1.5322481105 1.7411523055
C 6.0 0.1041479967 -0.4525705177 0.2487783091
H 1.0 1.4167194407 -0.7646454034 -1.4110925233
H 1.0 0.1994294515 0.4288441698 -1.7557548709
H 1.0 0.5911277691 -0.1792246560 1.1918447309
H 1.0 0.1348086271 -1.5492531698 0.2010416237
H 1.0 -1.8226154704 -0.2425235202 -0.7113750293
H 1.0 -1.8900772586 -0.7144202466 0.9747532454
$END
to here -----

Results of geometrical optimization...
HOMO (-6.17 eV):



LUMO (+0.96 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/