Partition functions

Example:

partfunc
 Ntemps     500
 tempmax  5000.0
 Moment 0
end

output    ScH_adj_16665
States    ScH_adj_16665.states

Specific heat

partfunc
 Ntemps     500
 tempmax  5000.0
 Cp
end

Keywords:

  • Ntemp or Npoints is the number of temperature steps
  • tempmax, Maxtemp or Max-Temperature is the maximal temperature in K (minimal T = 0K )
  • Moment (0,1,2, or 3) is the moment to compute, 0 is the partition function (default and can be omitted), 1 is the 1st moment, 2 is the 2nd moment and 3 is CP.
  • CP is equivalent to Moment 3