So I a bit puzzled by basis sets for NMR. x2c-tavpall-s.1 from Basis Set Exchange<div>give crazy results for NMR. It is not a cut off issue because results change little doubling the cutoff from 100 to 200 Ryd. </div><div>Is there an issue with what basis sets are supported, or is there a problem with the cp2k formats from www.basissetexchange.org?</div><div>There are no error messages.</div><div><br></div><div>I changed the subject for this post.</div><div><br></div><div>Thank you!</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div><div><br></div><div><br># Version v0.9<br># https://www.basissetexchange.org<br>#----------------------------------------------------------------------<br># Basis set: x2c-TZVPall-2c<br># Description: x2c-TZVPall-2c<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 11, 2022 at 7:55:23 AM UTC-4 Ronald Cohen wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<div dir="auto"><span style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif">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.</span><br>
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<span style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif">Ron</span><br>
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<div style="color:rgb(0,0,0);text-align:-webkit-auto;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;word-wrap:break-word;line-break:after-white-space">--<br>
Ron Cohen<br>
<a href data-email-masked rel="nofollow">reco...@gmail.com</a><br></div>
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<div name="messageReplySection"></div></div><div><div name="messageReplySection">On Jul 27, 2022, 4:27 AM -0400, Marcella Iannuzzi <<a href data-email-masked rel="nofollow">marci...@gmail.com</a>>, wrote:<br>
</div></div><div><div name="messageReplySection"><blockquote type="cite" style="border-left-color:grey;border-left-width:thin;border-left-style:solid;margin:5px 5px;padding-left:10px">Dear Ron,
<div><br></div>
<div>I am on vacations and I could not look into you issues more carefully.</div>
<div>In principle the calculation of properties should work along REFTRAJ, and also LINRES properties should be activated as a post_scf calculation</div>
<div>after every SCF.</div>
<div>See the module qs_energy_utils.F and subroutine qs_energies_properties </div>
<div>Concerning the not orthogonal box, I went through the tests I have archived and indeed they are all with orthorhombic cells. </div>
<div>This is probably something that should be tested more in depth. </div>
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<div>Best</div>
<div>Marcella</div>
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<div dir="auto" class="gmail_attr">On Tuesday, July 26, 2022 at 9:47:20 PM UTC+2 <a href data-email-masked rel="nofollow">reco...@gmail.com</a> wrote:<br></div>
<blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Is it possible to use REFTRAJ for LINRES calculations, or only for energies and forces? Thank you,
<div>Ron Cohen</div>
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<p></p></blockquote></div></div><div><div name="messageReplySection"><blockquote type="cite" style="border-left-color:grey;border-left-width:thin;border-left-style:solid;margin:5px 5px;padding-left:10px">
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