[GAMESS] cycloheptyne (シクロヘプチン)

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 cycloheptyne (シクロヘプチン) 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.5099619439 2.8496336390 -0.8685322729
C 6.0 -3.4702326416 1.8325326575 -0.8300895581
C 6.0 -2.3958463587 1.5692326974 -0.3784191934
C 6.0 -1.3249925206 2.0688960337 0.4704012355
C 6.0 -2.9371325584 4.1365952225 0.8254382927
C 6.0 -3.8711838220 4.1917029866 -0.4222871520
H 1.0 -5.3214865424 2.5871293085 -0.1811265948
H 1.0 -4.9398184456 2.9547149998 -1.8696277683
H 1.0 -4.6878729304 4.8947884029 -0.2150770370
H 1.0 -3.3047311240 4.6166923854 -1.2610087318
C 6.0 -1.4906217745 3.6080740195 0.5792138455
H 1.0 -3.4158457861 3.5742513676 1.6356684063
H 1.0 -2.8345128273 5.1695272063 1.1834951969
H 1.0 -0.3375583377 1.8268458442 0.0649387345
H 1.0 -1.3953556714 1.6243588686 1.4691748272
H 1.0 -0.8493988145 3.9532372260 1.4000888939
H 1.0 -1.1008751480 4.0769620661 -0.3336238406
$END
to here -----

Results of geometrical optimization...
HOMO (-6.18 eV):



LUMO (+0.22 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/