intramolecular fragment energy analysis

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11 months 3 weeks ago #590 by sharley
In the DFT world there has just been marvellous progress in intra and inter fragment energy analysis where fragment boundaries cut covalent bonds:
"Maximum bonding fragment orbitals for deciphering complex chemical interactions"
pubs.rsc.org/en/content/articlelanding/2...p01808a#!divAbstract

Is something similar possible in principle in MRCC's linear scaling SCS-MP2 or CCSD methods?

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11 months 2 weeks ago #593 by nagypeter
Dear Shearly,

thank you for the suggestion. This is indeed an important topic to pursue.
Some form of intra- and inter fragment energy analysis should, in principle, be feasible with our LMP2 and LNO-CC methods. Unfortunately, none of those are under development currently in our group. I am sorry to say, but I am not sure when one of us will have the capacity to make some progress in this subject.

All the best,
Peter

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