<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Hello:</div><div class=""><div class="">I try to run after the SCF a CASCF. I select a core of 60 orbitals and a valence space of 14 orbitals.</div><div class="">How I no want symmetry I select only the space like the input and the symmetry in 1:</div></div><div class=""><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">***,U(V)F6</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">memory,3000,m</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">gthresh,energy=1d-7</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">gprint,basis,orbital,civector</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ang</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">nosym</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">file,1,mrci_uf6_ion_full.int</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">file,2,mrci_uf6_ion_full.wfu,new</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">geometry={</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">7</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">UF6</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">U 0.000000000 0.000000000 0.000000000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">F -1.679640000 -1.105471000 0.435905000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">F 0.709086000 -1.619130000 -1.053034000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">F -0.939396000 0.621913000 -1.721635000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">F 1.679639000 1.105471000 -0.435905000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">F -0.709087000 1.619131000 1.053034000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">F 0.939395000 -0.621912000 1.721635000</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">basis={</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">default,aug-cc-pVDZ</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">U=cc-pVDZ-PP</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; font-size: 14px; line-height: normal; font-family: Monaco; color: rgb(244, 244, 244); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{hf;</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">save,2100.1;</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; line-height: normal; min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">set,charge=-1;</span></div><div style="margin: 0px; line-height: normal; min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{casscf;</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">closed,60;</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">occ,15;</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">wf,147,1,1;</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div></div></div><div class=""><br class=""></div><div class=""><div class="">But the run stop in the CASSCF because “To many core or closed-shell orbitals in symmetry 1”</div><div class="">I do not understand why that happens.</div></div><div class="">Regards</div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div><blockquote type="cite" class=""><div class="">On Aug 11, 2017, at 18:50, Peterson, Kirk <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
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I think it looks fine except I would strongly recommend using aug-cc-pVDZ for F rather than 6-31G*.
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<blockquote type="cite" class="">
<div class="">On Aug 11, 2017, at 9:46 AM, Eduardo Solis Céspedes <<a href="mailto:esolisrq@gmail.com" class="">esolisrq@gmail.com</a>> wrote:</div>
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<div class="">Yes, yes, this was a simple test for show you.</div>
<div class="">Sorry.</div>
<div class="">The real input is that I attach., following your instructions.</div>
<div class="">And the output too….</div>
<div class="">In your opinion it's fine? It's ready to complicate more in the direction to calculate de [UF6]-? At least to not crash for simple things like the definition of the basis set.</div>
<div class="">I really grateful your enormous help.</div>
<div class="">Best Regards,</div>
<div class="">Ed</div>
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<div class="">On Aug 11, 2017, at 18:26, Peterson, Kirk <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>> wrote:</div>
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<div class="">Eduardo,</div>
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I don’t understand your geometry block - where are your F atoms for UF6? The bare U atom is actually challenging.
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<div class="">If you want to use a PP, of course I would recommend cc-pVDZ-PP, etc. (they utilize the ECP60MDF PP).</div>
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<div class="">You definitely do not need 67 GB of RAM for this calculation.<br class="">
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<div class="">On Aug 11, 2017, at 8:45 AM, Eduardo Solis Céspedes <<a href="mailto:esolisrq@gmail.com" class="">esolisrq@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Thanks for the answer!<br class="">
I try now your suggestion.<br class="">
Can you suggest any basis set that works fine? <br class="">
I try many and all failed at some point (ECP60MDF, cc-pVQZ-PP, cc-pwCVTZ-PP, def2-TZVPP).<br class="">
My initial test is very simple:
<div class="x_gmail_default" style="font-family:arial,helvetica,sans-serif">***,U(V)F6 free ion</div>
<div class="x_gmail_default" style="font-family:arial,helvetica,sans-serif">memory,9000,m<br class="">
gthresh,energy=1d-7<br class="">
gprint,basis,orbital,civector<br class="">
ang<br class="">
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nosym<br class="">
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geometry={<br class="">
U 1.16416 4.99619 13.17970<br class="">
}<br class="">
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basis={<br class="">
ECP,U,ECP60MDF !cc-pVQZ-PP !cc-pwCVTZ-PP !cc-pwCVTZ-PP !def2-TZVPP<br class="">
s,U,ECP60MDF<br class="">
p,U,ECP60MDF<br class="">
d,U,ECP60MDF<br class="">
f,U,ECP60MDF<br class="">
g,U,ECP60MDF<br class="">
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hf;<br class="">
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<div class="x_gmail_default" style="font-family:arial,helvetica,sans-serif">Best Regards,</div>
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<div class="x_gmail_quote">On Fri, Aug 11, 2017 at 5:36 PM, Peterson, Kirk <span dir="ltr" class="">
<<a href="mailto:kipeters@wsu.edu" target="_blank" class="">kipeters@wsu.edu</a>></span> wrote:<br class="">
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<div class="" style="">Dear Eduardo,
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<div class="">some details are required in order to help (input file?). Certainly in regards to the SCF, I would start with neutral UF6 since it is relatively simple and closed-shell. Then add your extra electron taking your initial guess from the orbitals
of the neutral. Inspect the orbitals carefully to make sure the initial guess and subsequent scf converged to a reasonable solution, i.e., no 5f or 6d orbitals occupied for the neutral molecule.</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<div class="">On Aug 10, 2017, at 10:12 AM, Eduardo Solis Céspedes <<a href="mailto:esolisrq@gmail.com" target="_blank" class="">esolisrq@gmail.com</a>> wrote:</div>
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<div class="">I'm new in molpro.</div>
<div class="">All the test that I try fail with my molecule.</div>
<div class="">I'm try with [UF6]- (uranium V) an scf, casscf, caspt2, mrci and nothing is working for me.</div>
<div class="">Any suggestions or help, please?</div>
<div class="">Best Regards to all</div>
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<div class="">-----------------------------------------------------------------<br class="">
Eduardo Solis Céspedes<br class="">
PhD (C) Fisicoquímica Molecular<br class="">
Universidad Andrés Bello<br class="">
Ave. República 275<br class="">
Santiago, CHILE<br class="">
Zip Code: 8370146<br class="">
Linux HPC System Administrator, Remophys Group<br class="">
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