UV/Vis and ECD spectra on different solvents

[Gabriel Jara]

Dear all,

I am a new user o NWChem. I successfully performed TDDFT calculations in vaccum, however, I am not sure how to perform the calculation in solvent. I am interested in how all the N transitions change along with the solvent polarity. Must the VEM method be used to obtain a simulated spectrum that might be compare with a experimental spectrum? or  "do_cosmo_vem" could be 0.

Thanks in advance.

Best

Gabriel Jara

[Govind, Niri]

Hi Gabriel,

 

To run the TDDFT calculations in a solvent, just set up a cosmo block in your input and rerun the TDDFT calculations.

For example, in water

 

cosmo

  dielec 78.4

end

 

tddft

…

end

task tddft

 

Let us know if you need any additional information.

 

Best,

-Niri

 

Niri Govind

Pacific Northwest National Laboratory

Richland, WA 99352

 

From: nwchem...@googlegroups.com <nwchem...@googlegroups.com> On Behalf Of Gabriel Jara
Sent: Thursday, October 29, 2020 10:34 AM
To: NWChem Forum <nwchem...@googlegroups.com>
Subject: [nwchem-forum] UV/Vis and ECD spectra on different solvents

 

Check twice before you click! This email originated from outside PNNL.

 

--
You received this message because you are subscribed to the Google Groups "NWChem Forum" group.
To unsubscribe from this group and stop receiving emails from it, send an email to nwchem-forum...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/nwchem-forum/afbb24f0-394e-4981-a8ad-a7f2162488den%40googlegroups.com.

[Gabriel Jara]

Dear Dr. Govind,

Thank you for your answer. I have some to additional questions.

• Is it convenient to include the SMD method along with COSMO (SMD would include non-electrostatic contributions, and then a more complete solvent effect , isn't it?) ?
• The fast component of the excitated state solvation is consider ?  I saw in the https://nwchemgit.github.io/Special_AWCforum/st/id1086/How_to_do_TDDFT_calculations_in_....html from 2014 that the fast component is not consider, however I don't know if there was some changes in the recent versions.

I hope to be clear in my questions.

Thank you in advance.

Gabriel

• 
  

To view this discussion on the web visit https://groups.google.com/d/msgid/nwchem-forum/SJ0PR09MB61929D73F1A3BA3DB1DDF3E399110%40SJ0PR09MB6192.namprd09.prod.outlook.com.

--

Dr. Gabriel E. Jara

Instituto de Química / UNICAMP
Rua Josué de Castro s/n
Cidade Universitária "Zeferino Vaz", Barão Geraldo
13083-861 Campinas, São Paulo, Brasil

------