Posted by Artur Nenov on August 05, 2011 at 19:02:44:
I would like to know if the nummerical calculation of the Hessian is also parallelized over the displacements as this is done for the numerical gradient.
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if B is 1s22s22p1, what is Li?
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Comments: : I would like to know if the nummerical calculation of the Hessian is also parallelized over the displacements as this is done for the numerical gradient.