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50.3 Input file

An input file should be supplied in `xyz` format containing the Cartesian coordinates (in Ångstroms) of the beads used to initialize the instanton optimization.
A rate calculation requires beads, whereas a tunnelling-splitting calculation requires .
The first line contains the number of atoms in the system and the second has two numbers: , the number of beads, and , temperature in Kelvin (for the case of a rate calculation) or , the reciprocal temperature in atomic units (for the case of a tunnelling-splittings calculation).
These two lines appear before the coordinates of each bead which are given one atom per line including the element symbol.

molpro@molpro.net 2019-03-18