[GAMESS] cyclopentane (シクロペンタン)

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 cyclopentane (シクロペンタン) 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 -9.8899261716 4.4837094464 1.3768058230
C 6.0 -7.6155095130 4.3136460317 2.1395736763
C 6.0 -9.2513587002 3.3313030060 0.6207269281
C 6.0 -7.7556741424 3.5322124533 0.8325333728
H 1.0 -9.5233790096 3.3247422561 -0.4391064171
H 1.0 -9.5647378492 2.3757506711 1.0568360314
C 6.0 -9.0349405561 4.5796681081 2.6290194466
H 1.0 -9.3317486235 3.8053508106 3.3459400589
H 1.0 -9.1278606422 5.5507404446 3.1247433045
H 1.0 -9.8186708048 5.4089220563 0.7941404858
H 1.0 -10.9438924646 4.2993558003 1.6051811447
H 1.0 -7.3292800235 4.1133889301 0.0068818205
H 1.0 -7.2244034788 2.5756603298 0.8689730845
H 1.0 -7.0367234384 3.7587682313 2.8851889434
H 1.0 -7.0907853049 5.2576129107 1.9534895654
$END
to here -----

Results of geometrical optimization...
HOMO (-8.33 eV):



LUMO (+2.42 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/