Multiwfn forum

axeljr7

Member

Registered: 2023-07-31

Posts: 18

XDM method implementation in Multiwfn

Dear Prof. Lu, Dear Multiwfn community,
I am writing to ask if there is an straightforward way to implement XDM method of Becke-Johnson in Multiwfn e.g. according to https://doi.org/10.1063/1.2795701 .
This method will of course be of very high importance and value to the community and it seems, major computations which are needed for that, i.e. computation of exchange-hole for all density grid points and partitioning of the fuzzy space which is also already implemented in module 15 (fuzzy space analysis sub-section 1) are already available in Multiwfn but I couldn’t figure out how to wrap them all together.
I would be thankful for your hint
Best regards,
AxA

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: XDM method implementation in Multiwfn

Dear AxA,

I well know that XDM is a very useful dispersion correction method. In principle it can be implemented in the present framework of Multiwfn, but currently there are many more important functions that closely related to wavefunction analysis to be implemented. I encourage you to implement XDM as a subroutine, and I would like to link it to official release when it is finished. "Modifying source code of Multiwfn" (http://sobereva.com/multiwfn/res/Modify … ltiwfn.pdf) is a useful guide on modifying and extending source code of Multiwfn. I will provide help as much as possible.

Best,

Tian

axeljr7

Member

Registered: 2023-07-31

Posts: 18

Re: XDM method implementation in Multiwfn

Dear AxA,

I well know that XDM is a very useful dispersion correction method. In principle it can be implemented in the present framework of Multiwfn, but currently there are many more important functions that closely related to wavefunction analysis to be implemented. I encourage you to implement XDM as a subroutine, and I would like to link it to official release when it is finished. "Modifying source code of Multiwfn" (http://sobereva.com/multiwfn/res/Modify … ltiwfn.pdf) is a useful guide on modifying and extending source code of Multiwfn. I will provide help as much as possible.

Best,

Tian

Dear Prof. Lu,
This sounds interesting. I would be happy to do so and will share with you the outcome.
Thanks again and best regards,
AxA