partfunc Ntemps 500 tempmax 5000.0 Moment 0 end output ScH_adj_16665 States ScH_adj_16665.states
partfunc Ntemps 500 tempmax 5000.0 Cp end
- 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