[molpro-user] Machine readable output?

Gerald Knizia knizia at theochem.uni-stuttgart.de
Thu Jul 18 16:05:14 BST 2013

On Thu, 2013-07-18 at 01:28 +0300, Susi Lehtola wrote:
> I'd like to perform post-analysis of molpro calculations with my own
> code. How can I read out the basis set, molecular orbitals and the
> relaxed one-particle density matrix from molpro?
> For clarification, I'm looking for something like Gaussian's formatted
> checkpoint output.

You might want to try the put,xml command. This outputs at least the
basis set, orbitals, atomic coordinates and some other information in
reasonably easy to process form.
Gerald Knizia

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