[GAMESS] cyclohexyne (シクロヘキシン)

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 cyclohexyne (シクロヘキシン) 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 -4.5145891166 2.7786331871 -0.6557400204
C 6.0 -3.6165400114 1.6362337032 -0.5795748494
C 6.0 -2.5061451963 1.5198199762 -0.1487975633
C 6.0 -1.6061089252 2.5016311022 0.4368646622
C 6.0 -2.5063373836 3.7244649278 0.8139714937
H 1.0 -0.8548853324 2.8121665868 -0.2975605019
H 1.0 -1.0854820295 2.1247023597 1.3222114684
C 6.0 -3.6824260656 4.0220224383 -0.1865681634
H 1.0 -5.3833959496 2.6417151300 -0.0040156522
H 1.0 -4.8771706377 2.9427249722 -1.6759567467
H 1.0 -1.8787123874 4.6175795476 0.9167176945
H 1.0 -2.9477390987 3.5357068219 1.8015044247
H 1.0 -4.3612209035 4.7583724838 0.2605688958
H 1.0 -3.2498102609 4.4998016655 -1.0750601913
$END
to here -----

Results of geometrical optimization...
HOMO (-6.20 eV):



LUMO (-0.82 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/