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Computation of hydrogen adsorption is becoming too slow.

Siddheshwar Chopra

Dear All,
I am trying to study hydrogen adsorption on a nanocluster (under DFTD). But as I am increasing the number of H2 molecules (infact it is struggling with 2nd molecule itself), it is becoming very slow and almost very difficult to compute. I am using "NONVDW" to avoid optimization collapse.
Please suggest me what can be done to speed up the computation of such systems.

Kind Regards,

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