[CP2K-user] [CP2K:17464] Re: Basis sets for NMR

[Ronald Cohen]

So I a bit puzzled by basis sets for NMR. x2c-tavpall-s.1 from Basis Set 
Exchange
give crazy results for NMR. It is not a cut off issue because results 
change little doubling the cutoff from 100 to 200 Ryd. 
Is there an issue with what basis sets are supported, or is there a problem 
with the cp2k formats from www.basissetexchange.org?
There are no error messages.

I changed the subject for this post.

Thank you!

Sincerely,

Ron


# Version v0.9
# https://www.basissetexchange.org
#----------------------------------------------------------------------
#   Basis set: x2c-TZVPall-2c
# Description: x2c-TZVPall-2c

On Thursday, August 11, 2022 at 7:55:23 AM UTC-4 Ronald Cohen wrote:

> The problems I have been having with NMR seem to be related to the basis 
> sets. I was using the pcSseg basis sets, which seems to work fine for 
> molecules, but was getting huge unphysical chemical shifts for periodic 
> crystals (*****).  When I switched to EMSL 6-31G** I am getting reasonable 
> numbers.
>
> Ron
>
>
> --
> Ron Cohen
> reco... at gmail.com
> On Jul 27, 2022, 4:27 AM -0400, Marcella Iannuzzi <marci... at gmail.com>, 
> wrote:
>
> Dear Ron, 
>
> I am on vacations and I could not look into you issues more carefully.
> In principle the calculation of properties should work along REFTRAJ, and 
> also LINRES properties should be activated as a post_scf calculation
> after every SCF.
> See the module qs_energy_utils.F  and subroutine qs_energies_properties 
> Concerning the not orthogonal box, I went through the tests I have 
> archived and indeed they are all with orthorhombic cells. 
> This is probably something that should  be tested more in depth. 
>
> Best
> Marcella
>
> On Tuesday, July 26, 2022 at 9:47:20 PM UTC+2 reco... at gmail.com wrote:
>
>> Is it possible to use REFTRAJ for LINRES calculations, or only for 
>> energies and forces? Thank you, 
>> Ron Cohen
>>
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