<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="">Eduardo,</div>
<div class=""><br class="">
</div>
I don’t understand your geometry block - where are your F atoms for UF6?  The bare U atom is actually challenging.
<div class=""><br class="">
</div>
<div class="">If you want to use a PP, of course I would recommend cc-pVDZ-PP, etc. (they utilize the ECP60MDF PP).</div>
<div class=""><br class="">
</div>
<div class="">You definitely do not need 67 GB of RAM for this calculation.<br class="">
<div class=""><br class="">
</div>
<div class="">best,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<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>
<br class="Apple-interchange-newline">
<div class="">
<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="">
<br class="">
nosym<br class="">
<br class="">
geometry={<br class="">
U    1.16416 4.99619 13.17970<br class="">
}<br class="">
<br class="">
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="">
<br class="">
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Best Regards,</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br class="">
</div>
<div class="gmail_extra"><br class="">
<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="">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="overflow-wrap: break-word;" class="">Dear Eduardo,
<div class=""><br class="">
</div>
<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>
<div class=""><br class="">
</div>
<div class="">best,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
<blockquote type="cite" class="">
<div class="">
<div class="gmail-h5">
<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>
<br class="gmail-m_-7385833057135142473Apple-interchange-newline">
</div>
</div>
<div class="">
<div class="">
<div class="gmail-h5">
<div dir="ltr" class=""><img class="gmail-m_-7385833057135142473mailtrack-img" alt="" style="display: flex;" src="https://mailtrack.io/trace/mail/30dfcdda7558fe19aea7d7cda4573d893048502e.png?u=648512" width="0" height="0">
<div style="font-family:arial,helvetica,sans-serif" class="">
<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>
</div>
<div class=""><br class="">
</div>
</div>
</div>
</div>
______________________________<wbr class="">_________________<br class="">
Molpro-user mailing list<br class="">
<a href="mailto:Molpro-user@molpro.net" target="_blank" class="">Molpro-user@molpro.net</a><br class="">
<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=79cPe-m_bRPGGO17AQqanzoS1-g3E85Zb2VJ8QfGpsU&s=hBVvGY6C66wNqNHRMyr1tpgUk8MtbTP4CaZPvUShKqs&e=" target="_blank" class="">https://urldefense.proofpoint.<wbr class="">com/v2/url?u=http-3A__www.<wbr class="">molpro.net_mailman_listinfo_<wbr class="">molpro-2Duser&d=DwICAg&c=<wbr class="">C3yme8gMkxg_<wbr class="">ihJNXS06ZyWk4EJm8LdrrvxQb-<wbr class="">Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_<wbr class="">g&m=79cPe-m_bRPGGO17AQqanzoS1-<wbr class="">g3E85Zb2VJ8QfGpsU&s=<wbr class="">hBVvGY6C66wNqNHRMyr1tpgUk8MtbT<wbr class="">P4CaZPvUShKqs&e=</a>
</div>
</blockquote>
</div>
<br class="">
</div>
</div>
</blockquote>
</div>
<br class="">
<br clear="all" class="">
<br class="">
-- <br class="">
<div class="gmail_signature">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div style="margin-left:40px" class="">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">
<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="">
<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.remophys.cl&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaE4Hsk9z3jo9G99qWOF3cOfcncitqDLZaXfQFpke_U&s=egTKmz29AoE64ZtMcJGcA-1xpDqzkiRqmCAFCMPWWKg&e=" target="_blank" class="">www.remophys.cl</a></div>
</div>
<div class=""><br class="">
</div>
<div class=""><span style="font-family: Helvetica; font-size: 12px;" class="">#################################</span>
<div style="font-family: Helvetica; font-size: 12px;" class=""><a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__scholar.google.com_citations-3Fuser-3DLQKsLegAAAAJ-26hl-3Des-26oi-3Dsra&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaE4Hsk9z3jo9G99qWOF3cOfcncitqDLZaXfQFpke_U&s=0kjQ2Oq1ZIOhQZU3ycpEzaQitnyvLKO-8bxpvVFxeP4&e=" target="_blank" class="">https://scholar.google.com/citations?user=LQKsLegAAAAJ&hl=es&oi=sra</a></div>
<div style="font-family: Helvetica; font-size: 12px;" class=""><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__orcid.org_0000-2D0002-2D7834-2D524X&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaE4Hsk9z3jo9G99qWOF3cOfcncitqDLZaXfQFpke_U&s=h4OGgUkg9vL4isy5aJ5qyUEMk0AnehtxYjoYqIM-Fe4&e=" target="_blank" class="">orcid.org/0000-0002-7834-524X</a><br class="">
<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.researchgate.net_profile_Eduardo-5FSolis3&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaE4Hsk9z3jo9G99qWOF3cOfcncitqDLZaXfQFpke_U&s=TPE24nME3xZcZyNFLdMudW3Es_zGaf_LaYqN-Mja6NQ&e=" target="_blank" class="">https://www.researchgate.net/profile/Eduardo_Solis3</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br class="">
</div>
</div>
</body>
</html>