Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
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Dear Tian Lu: It is hard for me to express my gratitude with words! Your update (2b) exceeds my expectations by 200+%. Thank you for such a rapid response - you have just saved me a few weeks of my lifetime.
Dear Tian Lu: Thank you very much for a this really powerful toolbox! I am currently exploring H-bonding with 200.14 "Domain analysis" and getting some extremely pretty results. Would it be difficult for you to update this block by adding separate integration of any real space functions for "lambda2>0" and "lambda2<0" points? Currently it is done for ro^(4/3) in "Calculate q_bind index for a domain". Today I manually do the same thing for Lagrangian kinetic energy density G(r) - but it is very time consuming for my 50+ systems. If two integrals - attractive and repulsive - would appear in "Perform integration for all domains", it would greatly accelerate my project. Thank you in advance for any response and many thanks for Multiwfn.
Thank you once again! It will help me greatly.
Thank you for your rapid response: That would be more than great! I will be in huge debt )
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?
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