<div dir="ltr"><div>Thank you for the response! What do you mean by notable, but non-significant changes in energy?<br></div><div><br></div><div><br></div>On Thursday, August 30, 2018 at 4:37:24 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>this is the only relevant change:
<br>! bug fixed 3.10.2017
<br>! correct value from alp6=14 to 16 as used in original paper
<br>! CALL damping_d3(rabc, r0, 4._dp/3._dp, alp6, rcut, fdabc, dfdabc)
<br>CALL damping_d3(rabc, r0, 4._dp/3._dp, 16.0_dp, rcut, fdabc, dfdabc)
<br>
<br>This leads to notable changes in energy, but they shouldn't be
<br>significant.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
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<br>To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ggDBr5PiEAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>
<br>From: "James Dean"
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<br>Date: 08/29/2018 11:51PM
<br>Subject: [CP2K:10688] CP2K 4.1 vs 6.1 Dispersion
<br>
<br>Hi,
<br>
<br>Have there been any changes in CP2K between versions 4.1 and 6.1 that would significantly change the result of the calculation for Grimme's D3 correction?
<br>
<br>Thank you,
<br>James Dean
<br>
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