Multiwfn forum

patrashantigopal

Member

Registered: 2019-03-23

Posts: 2

How to report the GCDA results in publication?

Dear Admin,

While reporting the results of the GCDA analysis I want to tally the results with some references which have used Multiwfn. I shall be very helpful if you kindly give me some references. Moreover, do I need to multiply the values of d and b with 2 to adjust the values with Frenking and coworkers? How Prof. Frenking responded to your method (I am just curious since he is the developer of the method)?

Looking forward.

Best regards,
Shanti

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,621

Website

Re: How to report the GCDA results in publication?

The original paper of GCDA is http://www.hanspub.org/journal/PaperInf … erID=16370. GCDA is an extension version of CDA. For d and b terms, when the original CDA is applicable, the GCDA gives exactly identical result, only the r term of GCDA is twice of that of CDA. I did't have any correspondence with Prof. Frenking. There is no evident conceptual conflict between the CDA and GCDA.

Note that the original defintion of d and b terms in CDA is correct, however implementations of CDA in some practical codes are incorrect. I am pretty sure the result produced by Multiwfn is correct and you don't need to manually multipliy the d or b with factor of 2.

The proper citation of GCDA is:
Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015) http://dx.doi.org/10.12677/JAPC.2015.44013
The original paper was written in Chinese, in order to make non-Chinese reviewers understand the method, you can briefly describe the method in the text and meantime cite Section 3.19 of the Multiwfn manual.

patrashantigopal

Member

Registered: 2019-03-23

Posts: 2

Re: How to report the GCDA results in publication?

Dear Tian Lu,

Thank you very much for your reply. I really like Multiwfn, I have cited Multiwfn in my previous paper. It would be more useful if you can add ETS-NOCV calculation in this software because only ADF can do this calculation. Further, it would be more useful if it can produce high-resolution graphics.

With best regards,
Shanti

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,621

Website

Re: How to report the GCDA results in publication?

Dear Shanti,

Producing high-resoluation graphic file is easy, you simply need to modify corresponding parameters in settings.ini, as mentioned in Section 2.8 of the manual.

Implementing ETS-NOCV is fairly difficult, because in order to fully realize this, the code must have capability of performing usual DFT calculation, I am not sure when I have adequate spare time to do this. If you don't have ADF, currently you can use ORCA instead, the freely available ORCA also supports ETS-NOCV (but only for close-shell system). Probably in the next version of Multiwfn I will add a function to make analysis and visualization of ETS-NOCV result of ORCA much easier.

Best regards,

Tian