Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 348

A very important question about http://sobereva.com/soft/adddiffuse

Dear Tian,
You have a very nice and important code, namely, "http://sobereva.com/soft/adddiffuse.zip" to add diffuse functions over shells.
The important question is that:
Can this code be used for the "all-electron" basis sets, particularly optimized for relativistic Hamiltonian but have no diffuse functions in their own definition?
Moreover, it seems adding diffuse functions just for S and P shells is quite enough for geometry optimization, accurate energies, and accurate wavefunctions for AIMAll analysis. Indeed, adding diffuse functions over P,D,F,G,.... shells has no very effective impacts. Do you agree?

Sincerely,
Saeed

Last edited by saeed_E (2026-07-14 06:09:25)

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,271

Website

Re: A very important question about http://sobereva.com/soft/adddiffuse

Dear Saeed,

adddiffuse code can add diffuse functions for any kind of basis set, including pseudopotential basis set.

diffuse functions with angular moments higher than P are also important for certain cases, such as evaluation of hyperpolarizability, post-HF calculation for weak interaction energies, etc.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 348

Re: A very important question about http://sobereva.com/soft/adddiffuse

Dear Tian,
Thank you very much.

Sincerely yours,
Saeed