Multiwfn forum

GeorgVienna

Member

Registered: 2023-12-08

Posts: 5

ETS-NOCV and diffuse basis functions

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: ETS-NOCV and diffuse basis functions

Dear Georg,

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

Best,

Tian

GeorgVienna

Member

Registered: 2023-12-08

Posts: 5

Re: ETS-NOCV and diffuse basis functions

Dear Professor Lu,

This is good news! It saved my day!

Kind regards, Georg