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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="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); text-align: -webkit-auto; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">--<br />
Ron Cohen<br />
<a href="mailto:recohen3@gmail.com">recohen3@gmail.com</a><br /></div>
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<div name="messageReplySection">On Jul 27, 2022, 4:27 AM -0400, Marcella Iannuzzi <marci.akira@gmail.com>, wrote:<br />
<blockquote type="cite" style="border-left-color: grey; border-left-width: thin; border-left-style: solid; margin: 5px 5px;padding-left: 10px;">Dear Ron,
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<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 reco...@gmail.com 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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