[GAMESS] cyclohexene (シクロヘキセン)

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 cyclohexene (シクロヘキセン) 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 1.4814461110 2.4742039064 0.0662874410
C 6.0 1.4748915847 0.9765941534 -0.0350382195
C 6.0 0.3686262528 3.2190596759 -0.0103367561
H 1.0 2.4446056099 2.9592838889 0.2042641856
C 6.0 0.1479252607 0.4160367665 -0.5537803619
H 1.0 1.6898596907 0.5622272111 0.9568006853
H 1.0 2.2831153728 0.6529436250 -0.7010159821
C 6.0 -1.0029143243 2.6304712909 -0.1709936200
H 1.0 0.4414117828 4.3021176472 0.0486359267
C 6.0 -1.0427310777 1.1222619347 0.0892364095
H 1.0 0.0999173668 -0.6608022977 -0.3547725200
H 1.0 0.0978518908 0.5406352971 -1.6426826748
H 1.0 -1.0332486879 0.9362751954 1.1704709119
H 1.0 -1.9808045102 0.7064786499 -0.2963507405
H 1.0 -1.3519595558 2.8404327330 -1.1887010289
H 1.0 -1.6961352686 3.1291375354 0.5162230242
$END
to here -----

Results of geometrical optimization...
HOMO (-6.21 eV):



LUMO (+1.02 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/