Fabien Goulay

Is there are reason why my script will run on a PC but not using parallel processing? All the Mesmer examples are completed in few seconds using 8 processors but my own script is unfinished after 4 hours. When running the same script on a PC it is done after about 10 min.

I am trying to use FTST to calculate the rate of a barrierless addition as stated in the example Methyl_H_to_Methane_FTST. The xml refers to E.E. Aubanel and D.M. Wardlaw, J. Phys. Chem., p. 3117, Vol. 93 (1989) to calculate the sum of states. How exactly do you obtain the sum of states entered in the xml? The calculations are not explicit in Aubanel and Wardlaw.