<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=""></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 18:26, 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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<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="gmail_default" style="font-family:arial,helvetica,sans-serif">***,U(V)F6 free ion</div>
<div class="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="">
}<br class="">
hf;<br class="">
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<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Best Regards,</div>
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<div class="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 style="overflow-wrap: break-word;" class="">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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