Hey everybody,
does anyone know how to extract a charge density from a pm3 (or other
mndo based run) calculation?
I figured that the density matrix is in qm2_struct%den_matrix() of the
qmmm_module, but i dont know
a) where to get the related ao-basis, and b) how to access the basis
explicitly ( i.e. its real space values).
I'm glad for any input,
best, Franz
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Received on Thu May 23 2013 - 15:00:03 PDT
