Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Dear Tian,
thanks for your very quick response. This clarifies a lot, and I will return to the relevant sections in your manual (which I very detailed and great to read). Everything you are saying makes sense, especially the comment regarding the basins confirms what we've been doing (and this is reassuring).
I will have some more questions in due course, but for now thanks again.
Tobias
Hello,
I currently working out how to obtain ELF parameters using multiwfn (I have used the code for other things in the past, but not for this purpose). I am wondering how to obtain information about basin populations, variance and the type of basin (monosynaptic, disynaptic).
I figured that I have to do a basin analysis for ELF (17, 1, 9 in the menu), and once this is completed run and integration over a real space function (electron density). This gives a list of attractors and their populations. However, I havent figured out how to compute other relevant data, such as the variance (which is often used for analysis). Also, is there a better way to output the information, i.e. how can I decide whether to call the basins V(A), V(A,B) etc.? Is this merely a matter of visually inspecting the attractors?
Thanks for your help.
Tobias
Pages: 1