| 8:08:56 AM PDT - Tue, May 2nd 2017 |
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I am interested in an investigation of intramolecular electron transfer in supramolecule. Now we do have constrained DFT to partition the electronic density.
Apart from that module, I would like to know that, can CDFT module in NWChem be extended to TD module to calculate the excited state of truncated fragment of whole molecule ?
Your suggestion would be be highly appreciated.
Rangsiman
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