[GAMESS] tetrahydropyran (テトラヒドロピラン)

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 tetrahydropyran (テトラヒドロピラン) 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 -2.4348333613 4.5885313209 0.4631032408
C 6.0 -2.2205855493 2.1243533393 -1.0011417357
O 8.0 -1.2963639783 4.2696836948 -0.3369296196
C 6.0 -1.0438937486 2.8653050767 -0.3795946522
H 1.0 -0.1435692988 2.7058344542 -0.9804789358
H 1.0 -0.8345968413 2.5017363706 0.6338603698
C 6.0 -3.6931403140 3.9459619785 -0.1062158789
H 1.0 -2.5432967872 5.6772650720 0.4704755385
H 1.0 -2.2556481744 4.2665107780 1.4961526396
C 6.0 -3.5120995669 2.4390683156 -0.2540517409
H 1.0 -4.3686000975 2.0058257671 -0.7814758180
H 1.0 -3.4783566577 1.9774533340 0.7409109462
H 1.0 -2.0344895023 1.0455718703 -1.0032712394
H 1.0 -2.3342572721 2.4438549994 -2.0448153563
H 1.0 -3.8958090924 4.3718507961 -1.0970541716
H 1.0 -4.5556161398 4.1655398395 0.5312560230
$END
to here -----

Results of geometrical optimization...
HOMO (-6.50 eV):



LUMO (+2.53 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/