electronic coupling from CDFT

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Forum Vet

2:35:49 PM PDT - Tue, Oct 30th 2012
Which version of NWChem are you running. I cannot locate the error message in the current release version. Bert Quote:Tiechong Oct 30th 6:08 pm Dear all, after getting two constrained-dft states, how to get the electron trasfer coupling from them? I tried the ET task with the two dft vectors, but an error message was given "dft et task was not implemented", thx