Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Very grateful about our help Haven't tested yet but I will do it soon enough and I will send you the feedback .!
Dear Tian, I have one more request (if this is possible).
The SOS equation for gamma has two terms gama^I and gama^II. Each of these terms give important information about the nature of the molecular second hyperpolarizability. For instance, in some molecules of large positive hyperpolarizabilities gama^II should be either small , or much smaller than gama^I. For systems with negative second order NLO responses (this is a very rear case but extremely interesting) gama^II should be the dominant one. If your code could print separately the evolution of gama^I and gama^II with respect to the number of states included in the sum FOR EACH TENSORIAL COMPONENT we could get enlightening information to be used in our analysis and also it would help those that want to design molecules of high second hyperpolarizabilities.
Dear Tian,
thank you very much for the quick response. I tried the new modification and it seems that it works great. After this change we are able to study the convergence of each beta or gama component and easily define the excited state(s) delivering the largest contribution.
This is an important feature for a better understanding of the underlying mechanism.
Best
PK
In some molecules (especially those with high NLO responses) there is one dominant component that defines the magnitudes of either beta or gama. Is it possible In the current version of SOS method implemented in Multiwfn, to show the variation (convergence) of each tensor component of alpha beta and gamma with the number of excited states?
If not, this would be a very useful added feature for this methodology.
Cheers.
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