From NWChem
Viewed 1914 times, With a total of 4 Posts
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Just Got Here
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Posts 2
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| 12:44:05 PM PST - Sat, Feb 4th 2012 |
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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
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 598
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| 12:29:13 PM PST - Tue, Feb 7th 2012 |
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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 pmHi 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 |
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Just Got Here
Threads 1
Posts 2
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| 10:11:41 PM PST - Tue, Feb 7th 2012 |
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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
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Just Got Here
Threads 2
Posts 4
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| 12:20:25 AM PDT - Sat, Apr 5th 2014 |
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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
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Just Got Here
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Posts 1
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| 2:29:59 PM PST - Sun, Dec 7th 2014 |
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Vibrationally resolved spectrum
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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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