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Showing posts with label
cosmo
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Show all posts
Showing posts with label
cosmo
.
Show all posts
24 May 2013
432. NWChem 6.3 -- COSMO is now fast(er)!
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I probably would've been more excited about this about a year ago when I 'believed' in implicit solvation models (nothing's ...
31 October 2012
273. NWChem and COSMO: custom radii
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There are two approaches described in the nwchem manual for using custom radii in COSMO calculations: geometry H 0 0 0 H 0 1 0 O...
14 June 2012
191. Thinking about Molecular volume -- and is cosmo/nwchem yielding the right ones?
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Disclaimer: I'm an neither a theoretical nor computational chemist. I'm an analytical/inorganic chemist who likes computers. Don...
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