[CP2K-user] [CP2K:10914] Ruthenium Basis Set

[Krack Matthias (PSI)]

Dear Andres

I guess that nobody has optimised a basis set for the Ru GTH-q8 pseudopotential, yet. The reason for that is most likely, that it is recommended to employ semi-core GTH pseudopotentials for TM elements, since TM pseudopotentials with a larger core can be unreliable, i.e. too inaccurate.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Andres Ortega
Sent: Donnerstag, 8. November 2018 11:20
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:10914] Ruthenium Basis Set


Dear Matthias,

Thank you for your answer again, I was wondering if I could ask something else related to the Basis set of Ruthenium,

I checked the rest of the basis set for Ru, and all of them were optimized for q16. I was wondering then ,
which kind of basis set the potential Ru -q8 is supposed to be used with?

thank you,


Best,

Andres
El martes, 6 de noviembre de 2018, 14:37:47 (UTC+1), Matthias Krack escribió:
Dear Andres

A basis set should only be used with the pseudopotential for which it was optimised. An invalid combination of pseudopotential and basis set will be at best computationally inefficient and in most cases it will produce unreliable or even wrong results.

HTH

Matthias

From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of Andres Ortega
Sent: Dienstag, 6. November 2018 11:37
To: cp2k <cp... at googlegroups.com<mailto:cp... at googlegroups.com>>
Subject: [CP2K:10905] Ruthenium Basis Set

Dear CP2K users,

I was wondering if you could help me with something.

I am working with a system that contains Ru(III) atoms.
For this, I have been using TZVP-MOLOPT-SR-GTH basis set, and I have used a Potential with 8 charges (q8)
I noticed that the basis set is from q16 instead of q8.

Is it possible to use the TZVP with a potential of q8 for the valence or instead should I used the q16?


best,

Andres Ortega.
LSMO EPFL


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