[CP2K-user] [CP2K:18228] QS Method, Basis, Potential and settings for organic molecules
dobromirak at gmail.com
Tue Dec 20 13:56:32 UTC 2022
I am interested in organic molecules, which are to be eventually modeled
over surfaces, in solvents in reactions and also in molecular crystals. I
am new to the software, so I have questions regarding choice of QS METHOD,
BASIS_SET, POTENTIALS and some settings. I have found a few input files,
searched the group (some google) and the manual, but there are quite a few
things I am not familiar with.
For basis sets I search the cp2k/data directory of the source code and I
search the Basis Set Exchange web site.
- are there other ways of finding basis sets +/- potentials ?
So far I am left with the impression that all GTH-POTENTIALs are only
available optimized for certain DFT functionals and are hence unsuitable
with other functionals ?
I assume DZVP-GTH basis has a double-zeta valence shell + polarizations ?
Does it also exist with diffusion functions (let's say I need density a
little further away - an anion, a complex, etc.) ? How good is it compared
to TZVP (all-electron) or def2-TZVP ? Or compared to 6-31g* or cc-pVDZ ?
Which basis sets for CP2K would be like 6-31g*, TZVP, def2-TZVP and cc-pVDZ
... and why not cc-pVTZ for each of the following QS METHODs: DFTB, GAPW,
GAPW_XC, GPW, LRIGPW, RIGPW, XTB.
Which CP2K basis sets have diffusion shells ?
!> I cannot deduce the shells of basis sets by reading the basis set files,
so is there a way to actually see how many s, p, d and/or f shells does a
CP2K basis set have ? I can guess whether there are polarizations or not
based on the element and type of shells, but I cannot guess the same for
diffusion orbitals, as they are of the same type as the covalent shell
!> What QS METHOD is good for organics and not just for semiconductors or
metals ? Which are faster and which are slower ? Which BASIS_SET and/or
POTENTIAL should I use for good / scientific / publication quality
Can I use one QS METHOD for a central molecule and another QS METHOD and
BASIS_SET for surrounding solvent molecules, without QM/MM ? Or one qs
method and basis for a central molecule and another method + basis
combination for a surface (graphene or semi-conductor or metal) ?
Is it a good idea to calculate molecular crystals with qs method + basis
different from those for single molecules / complexes.
The way I understand it, plane wave basis sets may not be the best for
!> What type of dispersion is most appropriate for organic molecules /
organo-metallic complexes, with or without a solvent. And for molecular
!> I see that there are some new DFT types in CP2K, beyond the kind of DFT
that Gaussian does. Should I pick any of them and for which kind of systems
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