Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

How to augment Def2 series with "aug" prefix?

Dear Tian,
I have frequently seen the "def2-aug-TZVPP" basis set in various articles. I guess this basis set is the def2-TZVPP variant augmented with diffuse basis functions. If possible, please let me know where I can find this basis set for some desirable elements. I could not find this basis inhttps://www.basissetexchange.org.
Moreover, please let me ask you what is the difference between above-mentioned basis set and "def2-TZVPPD" one.

Sincerely yours,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: How to augment Def2 series with "aug" prefix?

Dear Saeed,

I have a blog article to introduce different ways to add diffuse functions to def2 series of basis set, see//www.umsyar.com/340

Briefly speaking, such as aug-def2-TZVP borrows the diffuse functions from aug-cc-pVTZ or aug-pc-2 to def2-TZVP.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: How to augment Def2 series with "aug" prefix?

Dear Tian,
Many many thanks for your highly valuable guidance and comments. Now, I am going to center on your blog.

Sincerely,
Saeed