Multiwfn forum

claire

Member

Registered: 2020-05-25

Posts: 11

AIM for molecules references?

Hello,
I have recently used AIM from Gaussian .fchk file following steps in the manual:
17 // Basin analysis
1 // Use electron density to partition basins (i.e. generating AIM basins)
2 // Medium quality grid
7 // Integrate real space functions in AIM basins with mixed type of grids
2 // There are three algorithms, 2 corresponds to most time-consuming but most accurate algorithm
1 // The function to be integrated is electron density

It works great! Is there a reference for this program I should cite, or example papers where this program was used and gave correct results, since it seems like it is a Multiwfn specific algorithm?

Thanks again, great program!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,775

Website

Re: AIM for molecules references?

Please check Section 3.20, there are some relevant descriptions of algorithm of basin analysis.
The integration algorithm based on mixed type of grids was proposed by me about 8 years ago, but I haven't found spare time to write a paper to specifically introduce it. The first published paper using this algorithm is THE JOURNAL OF CHEMICAL PHYSICS 140, 024109 (2014), you can cite it along with the original paper of Multiwfn.