[GAMESS] 1-oxacyclohex-2-ene (1-オキサシクロヘキス-2-エン)

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-oxacyclohex-2-ene (1-オキサシクロヘキス-2-エン) 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 -1.5570331111 2.8583529158 -0.0368634823
O 8.0 -2.8680236578 2.5628218784 0.2284367254
C 6.0 -1.1025880914 4.0364194415 -0.4785849263
H 1.0 -0.9199035506 2.0099260316 0.1763914071
C 6.0 -3.8073769321 3.5247500060 -0.2698341510
C 6.0 -2.0104695774 5.2064661708 -0.6790935495
H 1.0 -0.0421969511 4.1686824976 -0.6726461580
C 6.0 -3.3638393296 4.9602063019 -0.0193901844
H 1.0 -3.2687702206 5.1239433771 1.0617665798
H 1.0 -4.1074370645 5.6693900882 -0.3974505120
H 1.0 -2.1376164459 5.3761616818 -1.7545344842
H 1.0 -1.5570035379 6.1095030522 -0.2561334540
H 1.0 -3.9601565945 3.3418823234 -1.3408782239
H 1.0 -4.7627447238 3.3382209401 0.2319253313
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-x.xx eV):



HOMO (-x.xx eV):



LUMO (+x.xx 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/