[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.

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