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 $N/2$ beads, whereas a tunnelling-splitting calculation requires $N$. The first line contains the number of atoms in the system and the second has two numbers: $N$, the number of beads, and $T$, temperature in Kelvin (for the case of a rate calculation) or $\beta$, 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 2018-10-21