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 1,3,5-trimethylbenzene (1,3,5-トリメチルベンゼン) 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 -5.9659457351 4.4777979712 0.0019876482
C 6.0 -7.2234316034 3.8630935305 -0.0082003845
C 6.0 -7.3376679775 2.4670158452 -0.0064536332
C 6.0 -4.8132873658 3.6801026635 0.0134309880
C 6.0 -4.9083303843 2.2842426913 0.0136262520
C 6.0 -6.1754710889 1.6863379891 0.0039836413
C 6.0 -8.6829389701 1.8034223409 -0.0188021587
H 1.0 -8.1222221747 4.4761578868 -0.0172789825
C 6.0 -5.8381085044 5.9725463361 0.0014833819
H 1.0 -6.8185352572 6.4601332595 -0.0115380288
H 1.0 -5.2872408346 6.3035881584 -0.8847008493
H 1.0 -5.3094513400 6.3059849093 0.9001985956
C 6.0 -3.6779727530 1.4264597075 0.0268722617
H 1.0 -6.2570130629 0.6009842772 0.0046660679
H 1.0 -3.8347209188 4.1560131487 0.0219040752
H 1.0 -2.7655512827 2.0318773290 0.0178737829
H 1.0 -3.6593798240 0.7797087111 -0.8561763463
H 1.0 -3.6607447125 0.8060907185 0.9286305382
H 1.0 -9.4946176255 2.5380906921 -0.0087621125
H 1.0 -8.7970910890 1.1662138614 0.8641299816
H 1.0 -8.7932755551 1.1927879348 -0.9207332365
$END
to here -----
Results of geometrical optimization...
HOMO (-6.34 eV):
LUMO (+0.24 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/
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