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 1,2,4-trimethylbenzene (1,2,4-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 -5.9418775520 4.3911316638 0.0023650253
C 6.0 -7.2012831265 3.7700404098 -0.0050242268
C 6.0 -7.3177691455 2.3794880082 -0.0043128445
C 6.0 -4.7845369268 3.5899078470 0.0120318797
C 6.0 -4.9184386619 2.1882489432 0.0117891272
C 6.0 -6.1763628002 1.5758586780 0.0032698529
H 1.0 -8.3068818230 1.9276756867 -0.0100047237
H 1.0 -8.1087216641 4.3701741828 -0.0115657141
C 6.0 -3.3907436660 4.1564636717 0.0185863232
C 6.0 -5.8735778502 5.8930490088 0.0008444821
C 6.0 -6.3104207786 0.0824423955 0.0052116606
H 1.0 -6.8723660917 6.3425672703 -0.0113057256
H 1.0 -5.3440942416 6.2485779726 -0.8888681596
H 1.0 -5.3645212244 6.2511138102 0.9014009532
H 1.0 -3.3723360103 5.2488211201 0.0385751879
H 1.0 -2.8539440478 3.8343709115 -0.8799671494
H 1.0 -2.8495169753 3.8041142272 0.9031090739
H 1.0 -4.0222142245 1.5700119733 0.0182438138
H 1.0 -5.3321840842 -0.4094380406 -0.0045804597
H 1.0 -6.8602594267 -0.2482891883 -0.8818144324
H 1.0 -6.8431475748 -0.2470251393 0.9030328729
$END
to here -----
Results of geometrical optimization...
HOMO (-5.93 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/
0 件のコメント:
コメントを投稿