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Dear Professor Lu,
I am using ETS-NOCV extensively, and I gained valuable information and knowledge about my molecules, for which I would like to express my gratitude!
Now I am facing a problem: I would like to examine ETS-NOCV interaction for a carboxyl anion with Zn(2+). Since I have learned that diffuse functions (which are said to be necessary for anions) should not be used with ETS-NOCV, I tried to use the strategy you have described in the manual:
" Note that diffuse functions should never be used since
SCPA method is incompatible with them. If you really have to use diffuse functions, after
performing ETS-NOCV analysis, you should return to main menu (in this case the orbitals in
memory is NOCV orbitals) and then use main function 8 to compute orbital composition via e.g.
Hirshfeld or Becke method, which works normally when diffuse functions are presented."
However I did not understand how I should connect the results of Hirshfeld analysis with my ETS-NOCV-pairs.
Could you help me with that?
Thank you in advance!
Kind regards, Georg
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Dear Professor Lu,
This is good news! It saved my day!
Kind regards, Georg
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