Multiwfn forum

a.alizadeh.s

Member

Registered: 2020-02-17

Posts: 3

Materials Studio to Multiwfn

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: Materials Studio to Multiwfn

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

a.alizadeh.s

Member

Registered: 2020-02-17

Posts: 3

Re: Materials Studio to Multiwfn

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: Materials Studio to Multiwfn

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.

a.alizadeh.s

Member

Registered: 2020-02-17

Posts: 3

Re: Materials Studio to Multiwfn

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

Many thanks,
Abolfazl

Rania14

Member

Registered: 2020-11-01

Posts: 7

Re: Materials Studio to Multiwfn

Hello,

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

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: Materials Studio to Multiwfn

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?

Rania14

Member

Registered: 2020-11-01

Posts: 7

Re: Materials Studio to Multiwfn

OM= Orbital molecular, like in the image in attachement

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: Materials Studio to Multiwfn

Multiwfn cannot output information like this for Dmol3