Mon, 03 Aug 2020 07:46:49 +0000

That would be a great feature, I am struggling with these cartesian coordinates in Multiwfn. However, I just found out that Molden2AIM in its newest version (Version 5.0.0 (06/05/2020)) supports cartesian to spherical transformation.

It turns

    96   XX       3(Co)   34      0.87388%
    97   YY       3(Co)   34     24.93716%
    98   ZZ       3(Co)   34     16.47464%
    99   XY       3(Co)   34      3.55180%

into

    86   D 0      3(Co)   34     19.25375%
    89   D+2      3(Co)   34     13.69216%
    90   D-2      3(Co)   34      4.15096%
    91   D 0      3(Co)   35      0.50383%

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Fri, 19 Jun 2020 17:36:33 +0000

Thanks! Exactly what I am looking for!

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Fri, 19 Jun 2020 07:01:50 +0000

The transformation coefficients can be found in supplemental material of original paper of mwfn format (https://doi.org/10.26434/chemrxiv.11872524)

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Thu, 18 Jun 2020 22:10:52 +0000

Thanks for your speedy reply! That is okay. Could you point to the resources of doing the Cartesian (C) to spherical (S) transformation so that I can try implementing one by myself? I would expect the transformation is done as = , so the inverse transformation can be easily done in principle? Thanks!

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Sat, 13 Jun 2020 14:56:32 +0000

Unfortunately, Multiwfn can only convert spherical basis functions to Cartesian ones, while converting Cartesian basis functions to spherical ones is not supported.

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Sat, 13 Jun 2020 14:19:58 +0000

Dear Multiwfn developers,

I have a molden file generated by a quantum chemistry software in which the basis set is represented in Cartesian coordinates (i.e., 6 basis functions for d orbitals). I would like to convert this molden file into the .gbw file via orca_2mkl too as ORCA's initial guess wfn (I have a script to convert molden file to molekel file first). However, this conversion failed because ORCA by default only accepts basis sets in spherical representation (i.e., 5 basis functions for d orbitals). I am wondering is there any tools in multiwfn that can take the molden file with Cartesian basis set as input, convert the information (MO coefficients, occupation numbers, etc.) to that of a corresponding spherical basis set, and finally output the new molden file?

Best regards,
Chenru

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