On Thu, May 23, 2013, Franz Symalla wrote:
>
> 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 don't think there is any real basis set in pm3 calculations: the method
just prescribes how to get integrals needed to construct the Fock matrix from
the geometry of the molecule.
I'm not sure what other programs do (if anything), here. You could just use a
minimal basis (e.g. sto-3g) for visualization or similar purposes. But as far
as I know, this is not in the sqm code.
...dac
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Received on Fri May 24 2013 - 05:30:04 PDT
