Multiwfn forum / Becke grid

Re: Becke grid

dummy@example.com (BalabinRM) — Thu, 18 Jun 2020 19:53:33 +0000

Thank you once again! It will help me greatly.

Re: Becke grid

dummy@example.com (sobereva) — Thu, 18 Jun 2020 11:40:06 +0000

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.

Re: Becke grid

dummy@example.com (sobereva) — Mon, 15 Jun 2020 15:19:44 +0000

After updating Multiwfn, I will let you know here.

Re: Becke grid

dummy@example.com (BalabinRM) — Mon, 15 Jun 2020 15:07:02 +0000

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

Re: Becke grid

dummy@example.com (sobereva) — Mon, 15 Jun 2020 15:00:32 +0000

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.

Becke grid

dummy@example.com (BalabinRM) — Mon, 15 Jun 2020 13:41:23 +0000

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?