[CP2K-user] [CP2K:20732] 6-31+G(d) basis set? + anion questions

Michela Benazzi bnzmichela at gmail.com
Sun Sep 29 13:43:00 UTC 2024


Good morning everyone,

I was able to find the 6-31G and 6-31++G basis set in data/EMSL_BASIS_SETS, 
but not the single + basis set (6-31+G(d)). Can anyone show me where to 
find it??

Another question is about representing the methoxide anion for a geometry 
opt job - is it enough to make coordinate for CH3O? Do I have to add a 
CHARGE? I am generally confused about setting up simulations with ions and 
I would love someone to verify.

Thank you so much for your time - I appreciate the help!

Michela

-- 
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/a502cc1f-8ef7-4e5f-8725-7138d3bda977n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240929/5e13ff70/attachment.htm>


More information about the CP2K-user mailing list