From NWChem
Viewed 258 times, With a total of 1 Posts
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Just Got Here
Threads 2
Posts 2
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| 4:34:10 AM PDT - Thu, Aug 30th 2018 |
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I saw that it is possible to get the electronic coupling between systems by electron transfer. Yet, I am really interested in energy transfer. Is it possible? If so, could anyone put an example of input?
Best,
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Edited On 4:34:40 AM PDT - Thu, Aug 30th 2018 by Jtrkiller2018
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Forum Regular
Threads 54
Posts 246
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| 7:42:34 PM PDT - Sat, Sep 1st 2018 |
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If NWCHEM has not implemented this function, GAMESS has a high-quality method in this area, i.e., employing MCSCF to search a conical intersection point, while simultaneously incorporating the nonadiabatic coupling between two, perhaps more, electronic states; thus, based on it some new or historically well-informed phenomena, e.g., for its zwitterionic singlet excited states, why a twisted olefin holding two different biradical centers can exhibit "sudden polarization effect" might be understood.
I wish you give us a physical example for this.
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Edited On 8:23:04 PM PDT - Tue, Oct 9th 2018 by Xiongyan21
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