manual   quickstart   instguide   update   basis

Next: 51 BASIS SET EXTRAPOLATION Up: 50 INSTANTONS Previous: 50.6 Parallelization   Contents   Index   PDF

50.7 Examples

Here we give an example for calculating the rate of the $\mathrm{H+H_2\rightarrow H_2+H}$ reaction at 250 K using MRCI. The MOLPRO input file is instanton.com and an initial 16-bead half ring-polymer geometry is given in instanton_initial.xyz, which can be found in the examples directory.

An example calculation of the tunnelling splitting in the $\mathrm{HO_2}$ cluster using UHF is provided by the input files splitting.com where an initial 32-bead linear-polymer geometry is given in splitting_initial.xyz, which can be found in the examples directory.

In both examples, data is saved to a .wfu file. If another instanton calculation at a different temperature or with a different number of beads is run, some information can be recovered by using frequencies,read=5300.2 in beadfreq1.


molpro@molpro.net 2018-01-22