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With the Gaussian quantum chemistry program, I usually generate formatted checkpoint files (.fchk) that I then use to perform different atom-in-molecule analyses. I am currently facing the need of using Molpro as quantum chemistry program since it has specific features that I want to exploit. The problem is that I am not sure how to obtain a proper file (analogue to the .fchk one) from which I can run my atom-in-molecule analyses. I expect that the generation of "cube" files may be a solution but I fear that this may increase the noise in the AIM analysis. Can you give me any advice?

PS: The AIM partitioning is done with HORTON in case this may give you more info

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Following the HORTON information webpage about supported data file formats from section 2.4.3. Wavefunction formats (using a Gaussian basis set):

2.4.3.2. The .molden format
Load  Yes
Dump  Yes
Recognized by     File extension .molden
Interoperation    Molpro, Orca, PSI4, Molden, Turbomole
Always loading    coordinates numbers obasis exp_alpha pseudo_numbers signs
loading if present    title exp_beta
Derived when loading  natom
Required for dumping  coordinates numbers obasis exp_alpha
Optional for dumping  title exp_beta pseudo_numbers

Now you need to setup MOLPRO to export the wavefunctions in .molden format.

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  • $\begingroup$ Yes, I was aware of this, however, in HORTON's documentation (iodata.qcdevs.org/formats.html#molden-file-format-molden) I found the following: "Many QC codes can write out Molden files, e.g. Molpro, Orca, PSI4, Molden, Turbomole. Keep in mind that several of these write incorrect versions of the file format, but these errors are corrected when loading them with IOData." By running my analyses starting from .molden file, however, the whole procedure crashes... I thus fear that the IOData does not really fix these problems.. $\endgroup$
    – wolfram
    Commented Jan 18, 2023 at 15:25
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    $\begingroup$ Problem solved... the Molden file was not correctly filled by virtue of a syntax error in the molpro input $\endgroup$
    – wolfram
    Commented Jan 18, 2023 at 15:52
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    $\begingroup$ @wolfram perhaps you can explain how the problem got solved, in an answer. It will be helpful for future visitors! $\endgroup$
    – Nike Dattani - No Free Time
    Commented Jan 18, 2023 at 16:25
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    $\begingroup$ Yes good idea! Basically, in the MOLPRO package, the flag for asking to print and generate the .molden file (put,molden,output.molden) must be specified at the very end of the whole input, else only the molecular geometry information will be included while the MO coefficients, and Gaussian exponents and coefficients will not. $\endgroup$
    – wolfram
    Commented Jan 19, 2023 at 9:53

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