6-31+G(d) basis set? + anion questions

[Michela Benazzi]

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

[Krack Matthias]

Dear Michela

 

You can download these basis sets from Basis Set Exchange 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 like MT.

 

HTH

 

Matthias

 

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[Michela Benazzi]

Thank you, Dr. Krack,

I really appreciate it! This worked :)