[GAMESS] chrysene (クリセン)

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 chrysene (クリセン) 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 -1.2874286739 1.6881629178 0.0706856244
C 6.0 0.1009245393 1.5676684756 0.0272845006
C 6.0 -2.1457654368 0.5702936573 0.1214279371
C 6.0 0.7076174829 0.3161813119 0.0331835153
C 6.0 -0.0932456268 -0.8493524444 0.0820568533
C 6.0 -1.5330206921 -0.7170175712 0.1251948737
C 6.0 -3.5854315983 0.7027154913 0.1686722013
C 6.0 -4.3863008527 -0.4627987134 0.2169607850
C 6.0 -3.7798026185 -1.7143996422 0.2173702373
C 6.0 -2.3915084736 -1.8349363992 0.1729200593
H 1.0 -1.9964301950 -2.8464501431 0.1768783272
H 1.0 -4.3793403251 -2.6215978833 0.2531883567
C 6.0 2.1105436846 0.2311895283 -0.0091261101
C 6.0 0.6063697462 -2.0862214987 0.0857369485
C 6.0 2.0027830429 -2.1625083200 0.0440862665
C 6.0 2.7560342940 -1.0011976456 -0.0035358940
H 1.0 0.0706654399 -3.0301177046 0.1225891083
H 1.0 2.4934920972 -3.1321720673 0.0494674129
H 1.0 -1.6825920221 2.6996066283 0.0635124887
H 1.0 0.7003664019 2.4748327589 -0.0104693481
H 1.0 3.8407386502 -1.0509057174 -0.0359435631
H 1.0 2.7159150238 1.1346917297 -0.0465464481
C 6.0 -4.2847719064 1.9397446594 0.1718331027
C 6.0 -5.7890484930 -0.3776314786 0.2651620595
C 6.0 -6.4342487109 0.8549047218 0.2672833169
C 6.0 -5.6809085934 2.0162060475 0.2203858081
H 1.0 -3.7489652305 2.8836656441 0.1368473814
H 1.0 -6.1713885197 2.9860326042 0.2215456866
H 1.0 -6.3944632227 -1.2811323907 0.3023925544
H 1.0 -7.5187445278 0.9047761022 0.3055659316
$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/