[GAMESS] anthracene (アントラセン)

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 anthracene (アントラセン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -3.9609638238 2.5275710240 -0.0194585176
C 6.0 -5.1481912222 1.7948361465 0.0184450244
C 6.0 -5.1059289140 0.4056885850 0.0803985613
C 6.0 -3.8755136859 -0.2533308631 0.1035080244
C 6.0 -2.6716933371 0.4693137598 0.0658540191
C 6.0 -2.7150138978 1.8788422314 0.0044325640
H 1.0 -4.0147569677 3.6127039526 -0.0675108912
H 1.0 -6.1051166038 2.3102900158 -0.0000878517
H 1.0 -3.8629261949 -1.3399581725 0.1520097225
H 1.0 -6.0290477952 -0.1667487526 0.1108493531
C 6.0 -1.5114572778 2.6032224558 -0.0306638024
C 6.0 -1.4261514771 -0.1792557696 0.0885455840
C 6.0 -0.2226492365 0.5438882567 0.0537216516
C 6.0 -0.2657374203 1.9534865864 -0.0056361157
H 1.0 -1.5447472986 3.6894428672 -0.0772945794
H 1.0 -1.3928124780 -1.2667374656 0.1350423248
C 6.0 0.9381410969 2.6769491320 -0.0378412549
C 6.0 1.0231942903 -0.1042913046 0.0774889018
C 6.0 2.2110062104 0.6284499891 0.0448059647
C 6.0 2.1680442724 2.0178216939 -0.0122807966
H 1.0 3.0916316468 2.5906332024 -0.0369594358
H 1.0 0.9253586412 3.7635069802 -0.0825767407
H 1.0 3.1674429602 0.1131846691 0.0643663701
H 1.0 1.0772150903 -1.1897818279 0.1223002669
$END
to here -----

Results of geometrical optimization...
HOMO (-5.14 eV)。



LUMO (-1.55 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/