| 9:56:25 PM PDT - Tue, Oct 30th 2012 |
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according to the paper "Extracting electron transfer coupling elements from constrained density functional theory." by Wu Q, Van Voorhis T. in J Chem Phys. 2006 Oct 28;125(16):164105.:
the electronic coupling can be calculated through constrained dft (cdft) and this has been implemented in NWChem,
it's not difficult to do cdft calculation, but how is an electronic coupling calculation done?
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