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Re: Materials Studio to Multiwfn

dummy@example.com (sobereva) — Mon, 10 May 2021 11:12:37 +0000

Multiwfn cannot output information like this for Dmol3

Re: Materials Studio to Multiwfn

dummy@example.com (Rania14) — Mon, 10 May 2021 10:12:42 +0000

OM= Orbital molecular, like in the image in attachement

Re: Materials Studio to Multiwfn

dummy@example.com (sobereva) — Mon, 10 May 2021 10:09:07 +0000

Rania14 wrote:

Hello,
Is there any possibility to convert the output file from Dmol3 calculation, in order to get the OM contribution?
Thank you

What does "OM" mean?

Re: Materials Studio to Multiwfn

dummy@example.com (Rania14) — Mon, 10 May 2021 09:34:24 +0000

Hello,

Is there any possibility to convert the output file from Dmol3 calculation, in order to get the OM contribution?

Thank you

Re: Materials Studio to Multiwfn

dummy@example.com (a.alizadeh.s) — Wed, 19 Feb 2020 18:53:35 +0000

Thank you very much for the suggestion. That was the idea I look for

Many thanks,
Abolfazl

Re: Materials Studio to Multiwfn

dummy@example.com (sobereva) — Wed, 19 Feb 2020 17:28:33 +0000

One of the best workarounds is exporting the geometry you optimized by Dmol3 as pdb file, then use other quantum chemistry codes such as ORCA and Gaussian to perform a single point task to obtain the wavefunction file that can be analyzed by Multiwfn. Among all available programs for this purpose, I highly suggest to use ORCA, which is faster and much more powerful than Dmol3, and meantime it is fully free of charge. After loading .pdb file into Multiwfn, you can use subfunction 2 of main function 100 to very easily create ORCA input file at different common calculation levels for different kinds of tasks.

Re: Materials Studio to Multiwfn

dummy@example.com (a.alizadeh.s) — Wed, 19 Feb 2020 15:38:00 +0000

Dear Tian,

Thank you very much for the quick response.

Yes, I`m a Dmol3 user and unfortunately it limited me connecting with other software like Multiwfn. I thought maybe there is a tricky way to convert Dmol3 output into files that can be readable for Multiwfn. There are some output text files like *.grad, *.basis, etc. in Dmol3 that maybe useful for the data communication! I`m not sure

What do you think?

Regards,
Abolfazl

Re: Materials Studio to Multiwfn

dummy@example.com (sobereva) — Tue, 18 Feb 2020 08:59:14 +0000

Dear Abolfazl,

The basis function of CASTEP (plane wave) and that of Dmol3 (numerical basis) is not supported by Multiwfn. Therefore, if you are CASTEP or Dmol3 user, you can only at most use the functions in Multiwfn that independent of wavefunction, such as promolecular NCI analysis, Hirshfeld surface analysis and so on, in this case you can make Material studio export current optimized geometry as .pdb file and use it as input file of Multiwfn.

Best regards,

Tian

Materials Studio to Multiwfn

dummy@example.com (a.alizadeh.s) — Mon, 17 Feb 2020 23:42:53 +0000

Hello all,

Is there any connection between DFT output files calculated by Materials Studio modules (DMOL, CASTEP, etc,) and Multiwfn? I checked the extensions, I could not find any matching!
Can anyone suggest a method to convert Materials Studio outputs to Multiwfn input file?

Many thanks,
Regards,
Abolfazl