[molpro-user] Machine readable output?

Seth Olsen seth.olsen at uq.edu.au
Thu Jul 18 01:26:20 BST 2013

My first suggestion would be to use molpro to generate molden files via a 'put' command (c.f. manual).  This way, your interface will be more flexible because many different quantum chemistry codes can output in molden format (it is as close to a standard for visualization as any, I guess).  The molden files molpro generates contain all of this information.  -Seth

On 18/07/2013, at 8:28 AM, Susi Lehtola wrote:

> Hi,
> 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.
> -- 
> ---------------------------------------------------------------
> Mr. Susi Lehtola, PhD             Postdoctoral researcher
> susi.lehtola at aalto.fi             Department of Applied Physics
> http://www.helsinki.fi/~jzlehtol  Aalto University
>                                  Finland
> ---------------------------------------------------------------
> Susi Lehtola, FT                  Tutkijatohtori
> susi.lehtola at aalto.fi             Fysiikan laitos
> http://www.helsinki.fi/~jzlehtol  Aalto-yliopisto
> ---------------------------------------------------------------
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Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
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