[GAMESS] tetraphene (テトラフェン)

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 tetraphene (テトラフェン) 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 -4.8277339492 4.7112585180 -0.0991158155
C 6.0 -6.0614588254 4.0580290669 -0.1110731955
C 6.0 -6.1106955647 2.6685738550 -0.0741086297
C 6.0 -4.9260592165 1.9319660222 -0.0271783364
C 6.0 -3.6782241715 2.5780262770 -0.0156377157
C 6.0 -3.6269650820 3.9826426168 -0.0501218228
H 1.0 -4.8099796449 5.7984243668 -0.1281085953
H 1.0 -6.9814284207 4.6352883682 -0.1486915687
H 1.0 -4.9834360165 0.8462479790 0.0009416697
H 1.0 -7.0690554976 2.1565011684 -0.0819664647
C 6.0 -2.3734062956 4.6235261034 -0.0337002406
C 6.0 -2.4772555494 1.8572947293 0.0293288364
C 6.0 -1.1442971480 3.9157885214 0.0158409704
C 6.0 -1.2279421812 2.5021752396 0.0438500966
H 1.0 -2.3685943525 5.7095836463 -0.0606735275
H 1.0 -2.5167747214 0.7694264597 0.0540980662
C 6.0 0.1531871346 4.5441507108 0.0392365817
C 6.0 -0.0608391996 1.7350170610 0.0871103265
C 6.0 1.1924458991 2.3403577964 0.1054412015
C 6.0 1.3153275975 3.7313569720 0.0838040977
H 1.0 -0.1129622321 0.6483572709 0.1072513524
H 1.0 2.0763541955 1.7070330688 0.1389417466
C 6.0 0.3623579269 5.9472097967 0.0228990343
C 6.0 2.5952770883 4.3116236219 0.1079189668
C 6.0 2.7583857738 5.6938409050 0.0911224782
C 6.0 1.6409731601 6.5128925600 0.0490206513
H 1.0 -0.4774332043 6.6349956439 -0.0088182484
H 1.0 1.7562719394 7.5934594220 0.0368242595
H 1.0 3.4834588297 3.6837987910 0.1415854184
H 1.0 3.7547731796 6.1266086819 0.1116630554
$END
to here -----

Results of geometrical optimization...
HOMO (-5.41 eV)。



LUMO (-1.17 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/