[molpro-user] Machine readable output?
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.
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