[GAMESS] phenanthrene（フェナントレン）

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 phenanthrene (フェナントレン) 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 -4.3910611197 3.9319320731 -0.0514423081
C 6.0 -5.6459100543 3.3294621261 -0.0357208329
C 6.0 -5.7393146138 1.9466567512 -0.0071552848
C 6.0 -3.2155327914 3.1616182778 -0.0389973683
C 6.0 -3.2808986007 1.7446473958 -0.0105708135
C 6.0 -4.5771892248 1.1693329066 0.0051021712
H 1.0 -6.7138721635 1.4654818612 0.0056982432
H 1.0 -6.5448209102 3.9394844425 -0.0456444424
H 1.0 -4.3364371129 5.0186647257 -0.0736996450
H 1.0 -4.7067227727 0.0912739920 0.0276515581
C 6.0 -1.9741942075 3.8025881741 -0.0548210500
C 6.0 -2.0562060067 0.9845869413 0.0005994313
C 6.0 -0.8151826536 1.6719510126 -0.0159033575
C 6.0 -0.7915316936 3.0686287129 -0.0431238204
C 6.0 -1.9966406535 -0.4322245812 0.0271832123
C 6.0 0.3969001606 0.9605028715 -0.0053452458
C 6.0 0.4137412503 -0.4312156524 0.0209145016
C 6.0 -0.7842365365 -1.1285588259 0.0370470203
H 1.0 -1.9127387186 4.8886467652 -0.0764630974
H 1.0 0.1546296763 3.6056433800 -0.0559304804
H 1.0 -2.9054409443 -1.0267051802 0.0405016760
H 1.0 -0.7830617511 -2.2153206932 0.0572793613
H 1.0 1.3594004958 -0.9659470595 0.0285306482
H 1.0 1.3467075425 1.4917075168 -0.0178382321
$END
to here -----

Results of geometrical optimization...
HOMO (-5.63 eV)。



LUMO (-0.90 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/