Multiwfn forum / A question regarding topological descriptors

Re: A question regarding topological descriptors

dummy@example.com (saeed_E) — Tue, 20 Aug 2024 18:15:32 +0000

Dear Tian,
Thank you very much.

Sincerely,
Saeed

Re: A question regarding topological descriptors

dummy@example.com (sobereva) — Tue, 20 Aug 2024 17:39:14 +0000

Dear Saeed,

There may be some exceptions, but correct for most cases.

Tian

A question regarding topological descriptors

dummy@example.com (saeed_E) — Sun, 18 Aug 2024 15:59:00 +0000

Dear Tian,

If possible please let me ask a short question regarding the sign and value of DelSquar_Rho and ELF at sigma-hole and at Lump.
In a sigma-hole,DelSquar_Rho is essentially positive (where charge density is depleted) and the value of ELF approaches zero. On the other hand, at a Lump (such a lone-pairs of a hetero atom), DelSquar_Rho is essentially negative (where charge density is concentrated) and the value of ELF approaches one (1).
Are these statement correct?

Sincerely,
Saeed