Suggestions for the development of Chemcraft program

[Grigoriy Andrienko]

Hello, I am the author of Chemcraft program, which can visualize Molpro output files. Do you have suggestions what should be inplemented in Chemcraft further?

Currently Chemcraft does not read orbitals from Molpro files. Do you need that? How the orbitals printout can be specified in Molpro jobs? Maybe Molpro can generate .molden files (these files can be opened by Chemcraft)?

An advantage of Chemcraft is that it reads from the file such data as energy gradients, dipole moment, mulliken charges, bond orders, spin densities, MO energies, NMR shielding values, TDDFT spectra, SCF convergence graph, PBC boundaries, ONIOM layers, transition dipole moments, and so on; an all these data can be shown on the image. Do you need these features with Molpro?

Grigoriy Andrienko.

[Peter Knowles]

There are two ways to go if you want to incorporate molecular orbitals and vibrational modes from Molpro. An easy way is to express molden files: https://www.molpro.net/manual/doku.php?id=molecular_geometry&s%5B%5D=molden#visualization_of_results_using_molden .

Alternatively, you can process the Molpro xml output stream, as described here: https://www.molpro.net/manual/doku.php?id=post-processing_of_output_and_databases .

Peter 

On 23 Sep 2023, at 12:17, Grigoriy Andrienko <grandr...@gmail.com> wrote:

External email to Cardiff University - Take care when replying/opening attachments or links.

Nid ebost mewnol o Brifysgol Caerdydd yw hwn - Cymerwch ofal wrth ateb/agor atodiadau neu ddolenni.

--
You received this message because you are subscribed to the Google Groups "molpro-user" group.
To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.
To view this discussion on the web, visit https://groups.google.com/d/msgid/molpro-user/593b5556-c35c-42bb-bab2-71ec19879557n%40googlegroups.com.

Prof Peter J Knowles School of Chemistry Cardiff University Main Building, Park Place Cardiff CF10 3AT Tel: +44 (0)2920 879182 Email: Know...@cardiff.ac.uk

Yr Athro Peter J Knowles Yr Ysgol Cemeg Prifysgol Caerdydd Prif Adeilad, Plas y Parc Caerdydd CF10 3AT Ffôn : +44 (0)2920 879182 Ebost: KnowlesPJ@caerdydd.ac.uk​

[Grigoriy Andrienko]

>  An easy way is to express molden files:

Ok, then you can open these files with Chemcraft, if you rename their extension to .molden. What is the extension of these files by default?

среда, 27 сентября 2023 г. в 13:13:27 UTC+3, Peter Knowles:

[Peter Knowles]

> On 27 Sep 2023, at 14:47, Grigoriy Andrienko <grandr...@gmail.com> wrote:
>
> > An easy way is to express molden files:
>
> Ok, then you can open these files with Chemcraft, if you rename their extension to .molden. What is the extension of these files by default?

Hopefully this is obvious from the documentation. You can choose whatever file name you like, but most people, as in the examples, might indeed choose .molden .
Peter

> Ebost: Know...@caerdydd.ac.uk​

>
>
>
>
>
>
>
>
> --
> You received this message because you are subscribed to the Google Groups "molpro-user" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.

> To view this discussion on the web, visit https://groups.google.com/d/msgid/molpro-user/ce046411-cad4-4bce-9fc1-e1cc17bec3d7n%40googlegroups.com.