[GAMESS] pentacene (ペンタセン)

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 pentacene (ペンタセン) 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 -5.5160879458 1.9153034517 -0.0281685452
C 6.0 -6.7446423488 1.2528889175 -0.0170134387
C 6.0 -6.7836938032 -0.1375845251 0.0117762787
C 6.0 -5.5942490101 -0.8679084354 0.0291325505
C 6.0 -4.3500428593 -0.2158332941 0.0179267593
C 6.0 -4.3105658401 1.1944189097 -0.0108140245
H 1.0 -5.6455532785 -1.9541148678 0.0514978490
H 1.0 -7.7390601371 -0.6554816892 0.0206690125
H 1.0 -5.5062116795 3.0026801658 -0.0507030876
H 1.0 -7.6693693270 1.8235977131 -0.0307913680
C 6.0 -3.0664626489 1.8462581890 -0.0214806163
C 6.0 -3.1441660066 -0.9361346709 0.0344864527
C 6.0 -1.8997347036 -0.2829309600 0.0231421154
C 6.0 -1.8606095762 1.1246567084 -0.0046978154
H 1.0 -3.0363735749 2.9340291141 -0.0434153274
H 1.0 -3.1749430678 -2.0238904726 0.0563805925
C 6.0 -0.6164009074 1.7769787166 -0.0152655361
C 6.0 -0.6933403452 -1.0030385855 0.0387171401
C 6.0 0.5900233638 1.0568918498 0.0005055899
C 6.0 0.5512379905 -0.3506394636 0.0273297896
H 1.0 -0.7233920919 -2.0910875342 0.0598305660
H 1.0 -0.5862279142 2.8650157059 -0.0364076873
C 6.0 1.8338732013 1.7107875330 -0.0101593016
C 6.0 1.7575666490 -1.0715793123 0.0419307819
C 6.0 3.0013440072 -0.4190125379 0.0306196240
C 6.0 3.0399286060 0.9912587172 0.0045911011
H 1.0 1.8639901764 2.7987004902 -0.0305083854
H 1.0 1.7281211605 -2.1595144493 0.0622482849
C 6.0 4.2836642870 1.6445463762 -0.0062118756
C 6.0 4.2077610202 -1.1389162663 0.0445812366
C 6.0 5.4356707912 -0.4754157935 0.0332731734
C 6.0 5.4735917562 0.9152989963 0.0080575215
H 1.0 6.4284867670 1.4340115037 -0.0006299859
H 1.0 4.3338525630 2.7308097664 -0.0259768133
H 1.0 4.1988149145 -2.2262945286 0.0643314199
H 1.0 6.3609488953 -1.0452450181 0.0441913314
$END
to here -----

Results of geometrical optimization...
HOMO (-4.52 eV)。



LUMO (-2.29 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/