Example 9.1 Optimization in -matrix coordinates. The input must be specified in -matrix format with coordinates specified. In the example below there are two coordinates representing the bond length and bond angle of a water molecule.
$molecule 0 1 O H 1 r H 1 r 2 ang r 0.95 ang 104.5 $end $rem JOBTYPE OPT METHOD HF BASIS STO-3G GEOM_OPT_COORDS 2 $end
Example 9.2 Geometry optimization of a triflate anion that converges to an eclipsed conformation, which is a first order saddle point. This is verified via the finite difference Davidson method by setting GEOM_OPT_CHARAC to TRUE.
$molecule -1 1 C 0.00000 -0.00078 0.98436 F -1.09414 -0.63166 1.47859 S 0.00000 0.00008 -0.94745 O 1.25831 -0.72597 -1.28972 O -1.25831 -0.72597 -1.28972 O 0.00000 1.45286 -1.28958 F 1.09414 -0.63166 1.47859 F 0.00000 1.26313 1.47663 $end $rem JOBTYPE opt METHOD BP86 GEOM_OPT_DMAX 50 BASIS 6-311+G* SCF_CONVERGENCE 8 THRESH 14 integral_symmetry FALSE point_group_symmetry False GEOM_OPT_TOL_DISPLACEMENT 10 GEOM_OPT_TOL_ENERGY 10 GEOM_OPT_TOL_GRADIENT 10 GEOM_OPT_CHARAC TRUE $end
Example 9.3 TS search for alanine dipeptide rearrangement reaction beginning with a guess structure converges correctly. The resulting TS structure is verified using the finite difference Davidson method.
$molecule 0 1 C 3.21659 -1.41022 -0.26053 C 2.16708 -0.35258 -0.59607 N 1.21359 -0.16703 0.41640 C 0.11616 0.82394 0.50964 C -1.19613 0.03585 0.74226 N -2.18193 -0.02502 -0.18081 C -3.43891 -0.74663 0.01614 O 2.19596 0.25708 -1.63440 C 0.11486 1.96253 -0.53088 O -1.29658 -0.59392 1.85462 H 3.25195 -2.14283 -1.08721 H 3.06369 -1.95423 0.67666 H 4.20892 -0.93714 -0.22851 H 1.24786 -0.78278 1.21013 H 0.25990 1.31404 1.47973 H -2.02230 0.38818 -1.10143 H -3.60706 -1.48647 -0.76756 H -4.29549 -0.06423 0.04327 H -3.36801 -1.25875 0.98106 H -0.68664 2.66864 -0.27269 H 0.01029 1.65112 -1.56461 H 1.06461 2.50818 -0.45885 $end $rem JOBTYPE freq EXCHANGE B3LYP BASIS 6-31G SCF_MAX_CYCLES 250 integral_symmetry false point_group_symmetry False $end @@@ $molecule read $end $rem JOBTYPE ts SCF_GUESS read GEOM_OPT_DMAX 100 GEOM_OPT_MAX_CYCLES 1500 EXCHANGE B3LYP BASIS 6-31G MAX_SCF_CYCLES 250 GEOM_OPT_HESSIAN read integral_symmetry false point_group_symmetry False GEOM_OPT_CHARAC true $end