[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
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