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 1,2,3-trimethylbenzene (1,2,3-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 -5.9409048280 4.2871345994 0.0024651075
C 6.0 -7.2023867911 3.6702563056 -0.0050554900
C 6.0 -7.3194601110 2.2846405084 -0.0055482277
C 6.0 -4.7703360312 3.4893196371 0.0099396455
C 6.0 -4.8967213827 2.0791543740 0.0063318653
C 6.0 -6.1752906355 1.4960362426 0.0005453248
H 1.0 -8.3017003059 1.8205567933 -0.0104753432
H 1.0 -8.1089152100 4.2717761720 -0.0101471588
C 6.0 -3.3989892344 4.1187608433 0.0194853411
C 6.0 -5.8863187242 5.7920115773 0.0029777259
H 1.0 -6.2805741926 0.4130160951 0.0008874779
C 6.0 -3.7186208112 1.1397903659 0.0175143536
H 1.0 -6.8891747845 6.2328039009 -0.0058067693
H 1.0 -5.3645221327 6.1540483540 -0.8885901489
H 1.0 -5.3801109381 6.1540632613 0.9034693337
H 1.0 -3.4228114749 5.2107176527 0.0315959626
H 1.0 -2.8448086723 3.8235075474 -0.8776969975
H 1.0 -2.8482414105 3.8046257536 0.9123849087
H 1.0 -2.7545734698 1.6515122978 -0.0215058100
H 1.0 -3.7665826608 0.4733167195 -0.8504037017
H 1.0 -3.7344209463 0.5362835050 0.9312411759
$END
to here -----
Results of geometrical optimization...
HOMO (-6.07 eV):
LUMO (+0.30 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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