[GAMESS] cyclopentene (シクロペンテン)

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 cyclopentene (シクロペンテン) 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 1.6807447822 2.3730380619 0.0635033289
C 6.0 1.3679299735 0.9293631581 -0.1474324374
C 6.0 0.5802254411 3.1307080800 0.0230291348
H 1.0 2.6841761092 2.7528593329 0.1996233873
C 6.0 -0.1528474146 0.8854392896 -0.0014202870
H 1.0 1.8542161381 0.2938027736 0.5985915752
H 1.0 1.6863370377 0.6131404389 -1.1458932437
C 6.0 -0.6453951347 2.3154688033 -0.2214772161
H 1.0 0.5710839801 4.2076511682 0.1219094411
H 1.0 -1.0039785897 2.4653309586 -1.2448359453
H 1.0 -1.4486910155 2.5677416583 0.4771193756
H 1.0 -0.4176781839 0.5548718778 1.0113328451
H 1.0 -0.6132832064 0.1793189203 -0.7003283071
$END
to here -----

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



LUMO (+1.01 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/