manual   quickstart   instguide   update   basis

Next: 50.4 Procedures Up: 50 INSTANTONS Previous: 50.2 Tunnelling splittings   Contents   Index   PDF


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 2018-01-19