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#1 2024-07-23 08:08:34
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 244
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 in https://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
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#2 2024-07-23 13:07:35
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 http://sobereva.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
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#3 2024-07-23 18:33:54
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 244
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
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