[CP2K-user] [CP2K:18138] Minimal ADMM basis set for solvent
bmk
bas.kreupeling at gmail.com
Fri Dec 2 16:06:16 UTC 2022
Dear CP2K users/developers,
I recently read a paper on ADMM <https://pubs.acs.org/doi/10.1021/jp311141k>
where effectively only some parts of the system were treated at the hybrid
level. They did this by designing a basis set MIN with only one Gaussian
exponent for Ag atoms (page 5077).
I would like to try this out for my own systems to describe the solvent
with PBE and the solutes with PBE0. Would I have to design this minimal
basis for each solvent element/kind with a OPTIMIZE_BASIS job, or is there
an easier way to approach this?
With kind regards, Bas
PS: I think I found a bug in the REFTRAJ section. when I try to do a
reftraj job with a stride larger than 1 I always get a EOF error, but when
I append several dummy snapshots to the reference xyz trajectory it works
fine. Besides that, the first snapshot is always labeled as step 1 (not 0)
and I suspect this is the cause of the issue.
--
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/9abbc84f-82fb-47eb-ac5f-f2d3d9606da4n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221202/b29cf0c3/attachment.htm>
More information about the CP2K-user
mailing list