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#1 2019-07-05 18:50:08

MARMARA
Member
Registered: 2019-07-05
Posts: 4

SOS computation of dipole hyperpolarizabilities

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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#2 2019-07-06 15:07:13

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: SOS computation of dipole hyperpolarizabilities

Today I updated the Multiwfn 3.7(dev) on the Multiwfn website, please download and have a try. In this new version, after using option 6/7/16/17 of sum-over-states module of Multiwfn (subfunction 8 of main function 200), variation of all components of beta/gamma with respect to number of considered states / external frequency will be exported to a text file with _comp suffix in current folder.

I hope this update will be helpful for you.

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#3 2019-07-08 09:37:09

MARMARA
Member
Registered: 2019-07-05
Posts: 4

Re: SOS computation of dipole 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

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#4 2019-07-09 11:07:49

MARMARA
Member
Registered: 2019-07-05
Posts: 4

Re: SOS computation of dipole hyperpolarizabilities

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.

Last edited by MARMARA (2019-07-10 09:42:43)

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#5 2019-07-23 06:15:48

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: SOS computation of dipole hyperpolarizabilities

MARMARA wrote:

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.

I am sorry for omitting your this question, I just see this post. I will implement this soon and let you know.

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#6 2019-07-24 19:55:35

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: SOS computation of dipole hyperpolarizabilities

I have updated Multiwfn 3.7(dev) on the official website, in this version, when calculating variation of gamma with respect to frequency or number of considered states, all components of gamma I and gamma II will also be outputted as .txt file (e.g. gamma_II_n_comp.txt), please carefully check prompts on screen.

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#7 2019-08-06 17:51:18

MARMARA
Member
Registered: 2019-07-05
Posts: 4

Re: SOS computation of dipole hyperpolarizabilities

Very grateful   about our help  Haven't tested yet but I will do it soon enough and I will send you the feedback .!

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