[GAMESS] pyrene (ピレン)

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 pyrene (ピレン) 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=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 -5.9298346852 2.7407551628 0.0003044000
C 6.0 -4.5300076217 2.6480543094 -0.0003325179
C 6.0 -6.7179406168 1.5903845678 0.0015125839
C 6.0 -3.9206607756 1.3715792661 0.0002631195
C 6.0 -6.1178473081 0.3314819409 0.0021026458
C 6.0 -4.7208923436 0.2057772592 0.0014904737
C 6.0 -2.5079863801 1.2616965782 -0.0003721882
C 6.0 -1.7077085545 2.4275652528 -0.0016010422
C 6.0 -0.3108369630 2.3018668365 -0.0022212086
C 6.0 -1.8986748246 -0.0147054291 0.0002219058
C 6.0 -0.4987644329 -0.1074130145 -0.0004231546
C 6.0 0.2892933469 1.0428899276 -0.0016369772
H 1.0 -6.4172587982 3.7129071708 -0.0001390481
H 1.0 -6.7505355730 -0.5531960977 0.0030453048
H 1.0 -7.8015101443 1.6749905549 0.0019949456
H 1.0 0.3218932887 3.1865201946 -0.0031680788
H 1.0 -0.0113856670 -1.0795829218 0.0000159767
H 1.0 1.3728667865 0.9583332568 -0.0021288019
C 6.0 -3.7217277194 3.7930589071 -0.0015476231
C 6.0 -2.3286774349 3.6837697282 -0.0021734106
C 6.0 -4.0999069517 -1.0504219342 0.0020674653
C 6.0 -2.7069702768 -1.1597022315 0.0014416584
H 1.0 -4.6974326939 -1.9598380755 0.0030129156
H 1.0 -2.2580612385 -2.1501613083 0.0019162237
H 1.0 -1.7312290464 4.5931352672 -0.0031168950
H 1.0 -4.1705681949 4.7834560392 -0.0020203550
$END
to here -----

Results of geometrical optimization...
HOMO (-5.22 eV)。



LUMO (-1.39 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/