do_gasphase false

[Gabriel Jara]

Dear all, 

In order to speed up the calculations, is it a good idea to perform a geometry optimization with "do_gasphase false" restarting from a single point using "do_gasphase true"? Which cares must be taken?

Thank you in advance.

Gabriel

--

Dr. Gabriel E. Jara

LNBio/CNPEM

Campinas, São Paulo, Brasil

------

[Govind, Niri]

Hi Gabriel,

 

If you have this option turned off, you will save the gas phase step. You can use this for geometry optimization in a solvent.

However, if you are interested in the solvation energy of the final optimized structure, then you will need the gas phase step.

 

Hope this helps.

 

Best,

-Niri

 

Niri Govind

Pacific Northwest National Laboratory

Richland, WA 99352

 

From: nwchem...@googlegroups.com <nwchem...@googlegroups.com> On Behalf Of Gabriel Jara
Sent: Wednesday, November 25, 2020 7:26 AM
To: nwchem...@googlegroups.com
Subject: [nwchem-forum] do_gasphase false

 

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/CAMGdpg-NT6NOFBAdjDsaFBACjnbz8BLUtVMGkQ3pP6U9qrL6dQ%40mail.gmail.com.

[Gabriel Jara]

Dear Prof. Niri, 

Thank you for your reply. I am interested in obtaining optimize structures and using the inner energy for Boltzmann-population-weight. IN that case, I can perform a single point using gas-phase followed by an optimization without gas-phase, and last single-point using gas-phase just to obtain a energy including solvation? am i right?

Thank

Gabriel

To view this discussion on the web visit https://groups.google.com/d/msgid/nwchem-forum/SJ0PR09MB6192AD72B939C79E4DC0811C99F50%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

------

[Niri Govind]

Hi Gabriel,

Yes. That's correct.

Best,

-Niri

Niri Govind

Pacific Northwest National Laboratory

Richland, WA 99338

To view this discussion on the web visit https://groups.google.com/d/msgid/nwchem-forum/CAMGdpg9KeTTZXwAJFpsMnqnX8nxsu2LtBfh3iDQ3iEyLgwuq2A%40mail.gmail.com.