intramolecular fragment energy analysis

  • sharley
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5 years 10 months 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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  • nagypeter
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5 years 10 months ago #593 by nagypeter
Replied by nagypeter on topic intramolecular fragment energy analysis
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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