Multiwfn forum / Cartesian to spherical MO coefficients conversion in molden file

Re: Cartesian to spherical MO coefficients conversion in molden file

dummy@example.com (tonys) — 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%

Re: Cartesian to spherical MO coefficients conversion in molden file

dummy@example.com (crduan) — Fri, 19 Jun 2020 17:36:33 +0000

Thanks! Exactly what I am looking for!

Re: Cartesian to spherical MO coefficients conversion in molden file

dummy@example.com (sobereva) — 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)

Re: Cartesian to spherical MO coefficients conversion in molden file

dummy@example.com (crduan) — 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!

Re: Cartesian to spherical MO coefficients conversion in molden file

dummy@example.com (sobereva) — 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.

Cartesian to spherical MO coefficients conversion in molden file

dummy@example.com (crduan) — 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