Re: ETS-NOCV and diffuse basis functions

dummy@example.com (GeorgVienna) — Sun, 03 Nov 2024 10:36:32 +0000

Dear Professor Lu,

This is good news! It saved my day!

Kind regards, Georg

Re: ETS-NOCV and diffuse basis functions

dummy@example.com (sobereva) — Sat, 02 Nov 2024 15:01:03 +0000

Dear Georg,

Don't worry, you can safely use def2-TZVP for this case.

Best,

Tian

ETS-NOCV and diffuse basis functions

dummy@example.com (GeorgVienna) — Fri, 01 Nov 2024 19:44:51 +0000

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