Multiwfn forum

BalabinRM

Member

Registered: 2020-06-15

Posts: 5

Becke grid

Dear Tian Lu: Is there a simple way (in Multiwfn) to save a Becke grid itself? The one that is used, for example, in DFT calculation. Just X,Y,Z of the points used. Thank you in advance.

P.S.: I just need to explicitly get the RDG data used for DFT calculation on Becke grid. Maybe there is an easy way to do it?

Last edited by BalabinRM (2020-06-15 13:47:48)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Becke grid

Currently Multiwfn doesn't have this feature. If you need it, I will update Multiwfn two days later, a new option will be added to export X/Y/Z of all Becke grid points for present system to a .txt file.

BalabinRM

Member

Registered: 2020-06-15

Posts: 5

Re: Becke grid

Thank you for your rapid response: That would be more than great! I will be in huge debt )

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Becke grid

After updating Multiwfn, I will let you know here.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Becke grid

I have updated Multiwfn 3.7(dev) today. Now you can enter main function 1000 (a hidden function) and then select subfunction 93, then Becke's integration points will be exported to intpt.txt in current folder. Meaning of each column is explicitly shown on screen.
You can use any format that contains geometry information as input file for this function.

BalabinRM

Member

Registered: 2020-06-15

Posts: 5

Re: Becke grid

Thank you once again! It will help me greatly.