<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Matthias<div class=""><br class=""></div><div class="">Thank you very much for your prompt help.</div><div class="">It seems that I have a problem in my CP2K installation, not clear the reason, I am trying to re-install it</div><div class=""><br class=""></div><div class="">Thank you also for the SCF suggestions, which I am going to adopt</div><div class=""><br class=""></div><div class="">Best</div><div class="">Ivan<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 15 Dec 2021, at 12:33 PM, Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch" class="">matthias.krack@psi.ch</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div class="WordSection1" style="page: WordSection1; caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class="">Dear Ivan<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class=""><o:p class=""> </o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class="">I can run your input using v8.2 and the BSSE run terminates normally (BSSE-free interaction energy: 0.049).<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class="">I suggest however to use OT CG with FULL_SINGLE_INVERSE and OUTER_SCF together with some tighter settings (at least EPS_DEFAULT 1.0E-12 and EPS_SCF 1.0E-6)<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class=""><o:p class=""> </o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class="">Best<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class=""><o:p class=""> </o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class="">Matthias<o:p class=""></o:p></span></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><span style="font-size: 11pt; font-family: Calibri, sans-serif; color: rgb(31, 73, 125);" class=""><o:p class=""> </o:p></span></div><div style="border-style: none none none solid; border-left-width: 1.5pt; border-left-color: blue; padding: 0cm 0cm 0cm 4pt;" class=""><div class=""><div style="border-style: solid none none; border-top-width: 1pt; border-top-color: rgb(225, 225, 225); padding: 3pt 0cm 0cm;" class=""><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><b class=""><span lang="DE" style="font-size: 11pt; font-family: Calibri, sans-serif;" class="">Von:</span></b><span lang="DE" style="font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span class="Apple-converted-space"> </span><a href="mailto:cp2k@googlegroups.com" style="color: purple; text-decoration: underline;" class="">cp2k@googlegroups.com</a><span class="Apple-converted-space"> </span><<a href="mailto:cp2k@googlegroups.com" style="color: purple; text-decoration: underline;" class="">cp2k@googlegroups.com</a>><span class="Apple-converted-space"> </span><b class="">Im Auftrag von<span class="Apple-converted-space"> </span></b>Ivan Gladich<br class=""><b class="">Gesendet:</b><span class="Apple-converted-space"> </span>Mittwoch, 15. Dezember 2021 08:11<br class=""><b class="">An:</b><span class="Apple-converted-space"> </span>cp2k <<a href="mailto:cp2k@googlegroups.com" style="color: purple; text-decoration: underline;" class="">cp2k@googlegroups.com</a>><br class=""><b class="">Betreff:</b><span class="Apple-converted-space"> </span>[CP2K:16378] Basis Set Superposition Error + MULTIPLICITY stuck calculation<o:p class=""></o:p></span></div></div></div><div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><o:p class=""> </o:p></div><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class="">Dear CP2K users<o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class="">I tried to estimate the interaction energy of a small molecule with a solid substrate using BSSE in cp2K. <o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class="">The molecule has an unpaired electron, so the multiplicity of the system is 2. For this reason, I set up the BSSE section using the CONFIGURATION keyword (see below). From what I understand, the energy of each monomer should be calculated in the combined basis set of the two monomers, (Equation 3 in <a href="http://vergil.chemistry.gatech.edu/notes/cp.pdf" style="color: purple; text-decoration: underline;" class="">http://vergil.chemistry.gatech.edu/notes/cp.pdf</a>), and this is done using ghost atoms. The first fragment has charge 0 and multiplicity 2, the second (the solid substrate) charge 0 and multiplicity 1<o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""> My calculation gets stuck with no error statement at a certain point. I cannot figure out the problem because, if I run a simple RUN_TYPE ENERGY everything works fine. I attach my inputs and outputs files. <o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class="">Thank you very much for any possible suggestions and help<o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""> Best regards<o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class="">Ivan<o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""> <o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class="">&BSSE</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &FRAGMENT</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> LIST 1 2 3</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &END FRAGMENT</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &FRAGMENT</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> LIST 4..627</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &END FRAGMENT</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> # I took inspiration from here <a href="https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp" style="color: purple; text-decoration: underline;" class="">https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp</a></i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class="">#and from<span class="Apple-converted-space"> </span><a href="https://groups.google.com/g/cp2k/c/TLLP_n6GYDI" style="color: purple; text-decoration: underline;" class="">https://groups.google.com/g/cp2k/c/TLLP_n6GYDI</a></i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> #the first fragment has charge 0 and multiplicity 2 </i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &CONFIGURATION</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> GLB_CONF 1 1</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> SUB_CONF 1 1</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> CHARGE 0</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> MULTIPLICITY 2</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &END</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> </i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &CONFIGURATION</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> GLB_CONF 1 1</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> SUB_CONF 1 0 #second fragment is ghost</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> CHARGE 0</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> MULTIPLICITY 2</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &END</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> </i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &CONFIGURATION</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> GLB_CONF 1 1</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> SUB_CONF 0 1 # first fragment is ghost</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> CHARGE 0</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> MULTIPLICITY 1</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; font-family: "Times New Roman", serif;" class=""><i class=""> &END</i><o:p class=""></o:p></p><p style="margin-right: 0cm; margin-left: 0cm; font-size: 12pt; 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