[GAMESS] tetracene (テトラセン)

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 tetracene (テトラセン) 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 -5.5933935291 1.9434598712 -0.0433931300
C 6.0 -6.8345091672 1.3055933610 -0.0230012474
C 6.0 -6.9008934907 -0.0836847746 0.0186196369
C 6.0 -5.7262405128 -0.8369957501 0.0383095794
C 6.0 -4.4692683458 -0.2096470291 0.0180578056
C 6.0 -4.4019758182 1.1991360990 -0.0219131847
H 1.0 -5.7986199216 -1.9217812994 0.0709213749
H 1.0 -7.8663076104 -0.5824726527 0.0359225640
H 1.0 -5.5620010834 3.0302078182 -0.0753455378
H 1.0 -7.7479683974 1.8942122564 -0.0389384301
C 6.0 -3.1452706546 1.8262519145 -0.0374992516
C 6.0 -3.2780402982 -0.9535756571 0.0378994252
C 6.0 -2.0209801789 -0.3254035701 0.0231062648
C 6.0 -1.9538182380 1.0814104431 -0.0129451890
H 1.0 -3.0936799111 2.9131061484 -0.0670615354
H 1.0 -3.3302656238 -2.0403901937 0.0675551497
C 6.0 -0.6969521347 1.7097397242 -0.0214502763
C 6.0 -0.8296121695 -1.0702405295 0.0456031772
C 6.0 0.4942907260 0.9660178801 0.0057929094
C 6.0 0.4270763683 -0.4428535192 0.0379609902
H 1.0 -0.8811156396 -2.1572354328 0.0717457067
H 1.0 -0.6447123368 2.7967069581 -0.0475259384
C 6.0 1.7512737429 1.5939118666 0.0029546774
C 6.0 1.6186640249 -1.1869918382 0.0635162353
C 6.0 2.8594811708 -0.5486883679 0.0601621929
C 6.0 2.9257318139 0.8409698996 0.0307361831
H 1.0 3.8911992769 1.3402281212 0.0295039260
H 1.0 1.8234367923 2.6790291329 -0.0197734766
H 1.0 1.5872715209 -2.2740415512 0.0872952516
H 1.0 3.7730942457 -1.1371010433 0.0812544453
$END
to here -----

Results of geometrical optimization...
HOMO (-4.76 eV)。



LUMO (-1.99 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/