[GAMESS] naphthalene (ナフタレン)

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 naphthalene (ナフタレン) 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 -4.0638737906 2.5180258340 -0.0534741128
C 6.0 -5.2621253931 1.8048853740 0.0178836762
C 6.0 -5.2408820953 0.4170145091 0.1153411276
C 6.0 -4.0213186412 -0.2622818746 0.1416362471
C 6.0 -2.8071145026 0.4395824876 0.0710827833
C 6.0 -2.8287085847 1.8505001349 -0.0278317639
H 1.0 -4.1008195520 3.6021970462 -0.1292728509
H 1.0 -6.2107095019 2.3348339487 -0.0026617979
H 1.0 -4.0250659169 -1.3470280604 0.2181084352
H 1.0 -6.1728379947 -0.1392439167 0.1711337775
C 6.0 -1.6144963004 2.5523976357 -0.0979117987
C 6.0 -1.5719476903 -0.2279370617 0.0968151989
C 6.0 -0.3736781961 0.4852768247 0.0264991214
C 6.0 -0.3949160041 1.8731699337 -0.0706426606
H 1.0 0.5370600061 2.4295106209 -0.1252655300
H 1.0 -1.6107464632 3.6371543107 -0.1742368585
H 1.0 0.5749196529 -0.0446157704 0.0478403552
H 1.0 -1.5350068324 -1.3121279675 0.1723318558
$END
to here -----

Results of geometrical optimization...
HOMO (-5.69 eV)。



LUMO (–0.87 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/