[CP2K-user] [CP2K:17462] Re: REFTRAJ for LINRES

[Ronald Cohen]

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
recohen3 at gmail.com
On Jul 27, 2022, 4:27 AM -0400, Marcella Iannuzzi <marci.akira 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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