COSMO output questions

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Hi all,
I was really happy to see some of the bugs related to the COSMO module addressed in the recent software release. As a result, I am now looking to NWCHEM to perform some COSMO calculations. That being the case, please forgive my ignorance on the subject, as I haven't really used NWCHEM for this before. Questions.

(1) I am not sure what exactly cosmo.xyzq is telling me. I presume this is the vertices of a COSMO mesh, with the corresponding screening charge. Is this correct? If it is, this is very cool. This could be post-processed to obtain a sigma-curve, which I'm really interested in.

(2) Assuming (1) is correct, is there anyway to increase/decrease the resolution of the COSMO mesh?

Thanks in advance guys.

Patrick

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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(1) I believe they are the cosmo charges or induced point charges from the polarization of the medium assigned to the centers of the coarser tesselation.

(2) You can use minbem and maxbem to force additional refinement, see the documentation.

Bert


Quote:Redmilps Feb 4th 7:44 pm
Hi all,
I was really happy to see some of the bugs related to the COSMO module addressed in the recent software release. As a result, I am now looking to NWCHEM to perform some COSMO calculations. That being the case, please forgive my ignorance on the subject, as I haven't really used NWCHEM for this before. Questions.

(1) I am not sure what exactly cosmo.xyzq is telling me. I presume this is the vertices of a COSMO mesh, with the corresponding screening charge. Is this correct? If it is, this is very cool. This could be post-processed to obtain a sigma-curve, which I'm really interested in.

(2) Assuming (1) is correct, is there anyway to increase/decrease the resolution of the COSMO mesh?

Thanks in advance guys.

Patrick

Just Got Here
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Cool, Thanks Bert! This is really helpful. Knowing the actual vertices of the of the triangles would make life easier, but you would have to fudge the charges (i.e. interpolate) to get the charge at the center of the triangles anyways. Going into the code and making it dump the coordinates of the triangles might be the really lazy way of getting q/A^2.

Thanks again!

Patrick

Just Got Here
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Hi,
Looks like you have experience working now! I'm new to nwchem. I wanted to know how to use the ".xyzq" file to generate sigma profiles and cosmo volume.

Looking forward to your reply.

Regards,
Vandhana

Just Got Here
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Vibrationally resolved spectrum
Hi all,
I want to know if its possible to determine vibrationally-resolved electronic spectrum of an excited state using NWCHEM similar to the FCHT routine in gaussian09.

Thank you


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