<![CDATA[Multiwfn forum / SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=201 Thu, 12 Nov 2020 20:53:45 +0000 FluxBB <![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1441#p1441 valverde wrote:

I needed to calculate the SOS with non equilibrium salvation.
I used the following input:

%nosave
...

I have fixed this problem and updated Multiwfn 3.8(dev) on Multiwfn website, please download the latest version and retry.

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Thu, 12 Nov 2020 20:53:45 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1441#p1441
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1440#p1440 I needed to calculate the SOS with non equilibrium salvation.
I used the following input:

%nosave
%nprocshared=40
%chk=g22_sos_bc.chk
%mem=40GB
#p cam-b3lyp/6-311++G(d,p) SCRF=(iefpcm,Solvent=dmso,NonEquilibrium=Save)

Solvente dmso

0 1
16       1.540108000      3.744434000      2.898043000
8        3.837623000      6.411342000      1.126905000
8        8.890953000      7.199642000      2.094155000


--link1--
%rwf=/Storage01/TempG09/clodoaldo/g22_sos_bc
%int=/Storage01/TempG09/clodoaldo/g22_sos_bc
%d2e=/Storage01/TempG09/clodoaldo/g22_sos_bc
%nosave
%nprocshared=40
%chk=g22_sos_bc.chk
%mem=40GB
#p cam-b3lyp/6-311++G(d,p) td=(nstates=300,root=1) IOp(9/40=5) Geom=Check Guess=Read SCRF=(iefpcm,Solvent=dmso,ExternalIteration,NonEquilibrium=Read)

Solvente dmso

0 1






but it works with 1500 states in multiwfn and not 300

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Thu, 12 Nov 2020 17:51:49 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1440#p1440
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1381#p1381 choconostle123 wrote:

very grateful for the answer finally i can compare my values with the experimental values, and i want to comment a doubt in the meaning of the columns of the file beta_n because at difference with the file beta_n_comp in this file the meaning of each column appers but in the file beta_n don't appers i tried open with txt and opera (adjoint picture)
https://i.postimg.cc/kRdMP0jv/image.png

https://i.postimg.cc/vDMDjnpF/image.png

Please careful check prompts on screen when Multiwfn export the files, the meaning of each column is also shown explicitly.

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Sat, 26 Sep 2020 02:10:58 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1381#p1381
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1380#p1380 very grateful for the answer finally i can compare my values with the experimental values, and i want to comment a doubt in the meaning of the columns of the file beta_n because at difference with the file beta_n_comp in this file the meaning of each column appers but in the file beta_n don't appers i tried open with txt and opera (adjoint picture)
image.png

image.png

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Fri, 25 Sep 2020 17:19:46 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1380#p1380
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1363#p1363 choconostle123 wrote:

Hi, first i want to thank for the program in the last days this program and the manual has helped me a lot, and i want to ask about, which value can i use of my output of SOS to compare with the experimental value? in the paper are reported beta(zero) in 9 esu (they extrapolated the experimental value measure at 1580 nm), i have in my output of SOS of beta(0,0) the next data (adjoint picture), but i don't know which value i have to converted to esu and copare with the experimental value
https://i.postimg.cc/G84VDzvK/image.png

The "Projection of beta on dipole moment" can be determined by EFISHG (electric field induced second harmonic generation) experiment, therefore if your have EFISHG experiment data at a frequency w, you should calculate SHG form of beta at w and then compare the "Projection of beta on dipole moment" with experiment.

Note that the static beta, namely beta(0;0,0), cannot be determined experimentally in principle.

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Fri, 18 Sep 2020 12:41:31 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1363#p1363
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1362#p1362 Hi, first i want to thank for the program in the last days this program and the manual has helped me a lot, and i want to ask about, which value can i use of my output of SOS to compare with the experimental value? in the paper are reported beta(zero) in 9 esu (they extrapolated the experimental value measure at 1580 nm), i have in my output of SOS of beta(0,0) the next data (adjoint picture), but i don't know which value i have to converted to esu and copare with the experimental value
image.png

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Thu, 17 Sep 2020 23:27:45 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1362#p1362
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1211#p1211 cvalverde wrote:

Using the SOS model, in the alpha output file (average linear polarizability) to convert the values to esu just multiply by 1.4819E-25 and in the case of gamma by 5.03670E-40.

Is this information correct?

This is correct if current values are in a.u.

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Mon, 22 Jun 2020 12:11:22 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1211#p1211
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1210#p1210 Using the SOS model, in the alpha output file (average linear polarizability) to convert the values to esu just multiply by 1.4819E-25 and in the case of gamma by 5.03670E-40.

Is this information correct?

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Mon, 22 Jun 2020 10:57:44 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1210#p1210
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1200#p1200 Current latest version of Multiwfn is able to perform two-state model and three-state model analysis for beta, see Section 3.200.8.2 of manual for introduction and Section 4.200.8.2 for analysis example.

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Fri, 19 Jun 2020 11:20:13 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1200#p1200
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1199#p1199 Dear sir
   Some people are using 3 state model, two state model . Is it possible to get those results using Multiwfn . Look forward to hear from you.

  Thank you

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Fri, 19 Jun 2020 10:36:37 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1199#p1199
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1180#p1180 If you want to use Gaussian to directly calculate gamma, see "examples\polar\NH3_gamma.gjf" in Multiwfn package for example. See Section 4.200.7 of Multiwfn manual for example.

If you want to use Multiwfn to calculate gamma based on SOS formalism, do not specify "polar" keyword, in current case you should only specify "TD(nstates=x)" and "IOp(9/40=5)". See Section 4.200.8 of Multiwfn manual for example.

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Mon, 08 Jun 2020 14:51:31 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1180#p1180
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1179#p1179 Which command to use to calculate gamma?

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Mon, 08 Jun 2020 11:26:30 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1179#p1179
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1178#p1178 "polar" keyword should never be used together with "TD", otherwise the output will be meaningless.

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Mon, 08 Jun 2020 11:10:28 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1178#p1178
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1177#p1177 I used the following input to calculate the SOS:

#p td=(nstates=150,root=1) IOp(9/40=5) scrf=(iefpcm, solvent=dmso) Int
=UltraFine scf=(xqc,maxcycle=5000) cam-b3lyp/6-311+G(d) polar=gamma PO
P=CHELPG density=current NoSymm

but in the calculation multiwfn is using the following information:
  e.g. C: \ lovelive \ sunshine \ yosoro.out
  Hint: If pressing ENTER button directly, the file with identical name as input file but with .out or .log suffix will be loaded
  This file is recognized as a Gaussian output file
  There are 1050 excited states, loading basic information ...

  Loading configuration coefficients ...
  Summary of excited states:


Is it okay to use 1050?

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Mon, 08 Jun 2020 10:36:27 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1177#p1177
<![CDATA[Re: SOS computation of dipole hyperpolarizabilities]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=630#p630 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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Tue, 06 Aug 2019 17:51:18 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=630#p630
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