[CP2K-user] [CP2K:10905] Ruthenium Basis Set

[Krack Matthias (PSI)]

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 <cp... at googlegroups.com> On Behalf Of Andres Ortega
Sent: Dienstag, 6. November 2018 11:37
To: cp2k <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


--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com>.
To post to this group, send email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181106/40d862ab/attachment.htm>