calculation of electronic coupling for help

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12:05:39 AM PST - Thu, Mar 6th 2014
Hello everyone! Recently I will calculate electronic coupling Vab for a cluster about 20 atoms, but I don't know which module in NWCHEM can do that . Who do calculate it before? could help me . Thanks.
Edited On 4:46:42 AM PST - Thu, Mar 6th 2014 by Tfliu

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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11:34:05 AM PST - Thu, Mar 6th 2014
See http://www.nwchem-sw.org/index.php/Release62:Electron_Transfer for calculating Vab and how to do this.

Bert

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12:17:19 AM PST - Fri, Mar 7th 2014
Thank you very much.


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