[GAMESS] cyclobutene (シクロブテン)

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 cyclobutene (シクロブテン) 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 2.1539879468 2.3695218681 0.0653991399
C 6.0 0.6354559585 2.1402570892 -0.0677830643
C 6.0 2.2886655230 0.8657258673 -0.0169934481
H 1.0 2.4618603032 2.8286395221 1.0113874315
H 1.0 2.6004603662 2.9383113894 -0.7577827751
C 6.0 0.9629425409 0.6658579345 -0.1292579284
H 1.0 0.1894045451 2.5719067549 -0.9707606136
H 1.0 0.0499848464 2.4674956559 0.7987075878
H 1.0 0.3414513142 -0.2196184245 -0.2297153220
H 1.0 3.1497538246 0.2046653672 0.0087259870
$END
to here -----

Results of geometrical optimization...
HOMO (-6.51 eV):



LUMO (+0.81 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/