[CP2K-user] [CP2K:20737] 6-31+G(d) basis set? + anion questions

[Michela Benazzi]

Thank you, Dr. Krack,

I really appreciate it! This worked :)

On Monday, September 30, 2024 at 3:19:27 AM UTC-4 Krack Matthias wrote:

> Dear Michela
>
>  
>
> You can download these basis sets from Basis Set Exchange 
> <https://www.basissetexchange.org/> in CP2K format. If I am not mistaken, 
> the 631++G basis set includes also a diffuse function for the first row 
> elements H and He by contrast to 6-31+G as the only difference.
>
>  
>
> You need to set CHARGE -1, if you want to simulate an CH3O- anion. This 
> will add automatically a compensating background charge of +1 for periodic 
> calculation (“PERIODIC xyz” which is the default). For a non-periodic 
> calculation with “PERIODIC none” in the &CELL and &POISSON sections, select 
> an appropriate POISSION_SOLVER 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html#CP2K_INPUT.FORCE_EVAL.DFT.POISSON.POISSON_SOLVER> 
> like MT.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Michela Benazzi <bnzmi... at gmail.com>
> *Date: *Sunday, 29 September 2024 at 15:43
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20732] 6-31+G(d) basis set? + anion questions
>
> 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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