Hello,

I have started to calculate the hyperpolarizability (a non-linear optic property) of Cystein using DMOL3, and I would like to know what is a reasonable runtime for this kind of job. It works already for 20 hours and it doesn't even show the progress percentage. Is it normal? Is it supposed to take days or even weeks?

Another question is can I calculate only the first hyperpolarizability (BETA) without the second one (GAMMA)? I don't want it to show me just the average, but all the values for all the axes and directions, and all components of the tensor BETA.

Thank you,

Nina.