<div dir="ltr"><font face="arial, helvetica, sans-serif">Dear Molpro users,</font><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">using the 2015.1 version, when doing some test calculations of harmonic frequencies at F12-CCSD(T) level, with an input file like this one</font></div><div><br></div><div><div><font face="arial, helvetica, sans-serif">*** Harmonic Frequencies </font></div><div><font face="arial, helvetica, sans-serif"> memory,200,m </font></div><div><font face="arial, helvetica, sans-serif"> basis=vqz-f12</font></div><div><font face="arial, helvetica, sans-serif"> gthresh,energy=1.d-12,<wbr>gradient=1.d-6</font></div><div><font face="arial, helvetica, sans-serif"> file, 1, 1_VQZ.int, new</font></div><div><font face="arial, helvetica, sans-serif"> file, 2, 2_VQZ.wfu, new </font></div><div><span style="font-family:arial,helvetica,sans-serif"> geometry=</span><span style="font-family:arial,helvetica,sans-serif"><a href="http://geom.xyz">geom.xyz</a></span><br></div><div><span style="font-family:arial,helvetica,sans-serif"> hf, energy=1.d12</span><br></div><div><font face="arial, helvetica, sans-serif"> {ccsd(t)-f12, scale_trip=1}</font></div><div><font face="arial, helvetica, sans-serif"> {frequencies, print, hessian, low=10}</font></div><div class="m_-7280451480924549364gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">in the output file I got some warning messages like the following: </font></div><div><div><font face="arial, helvetica, sans-serif"> ...</font></div><div><font face="arial, helvetica, sans-serif"> 12 tasks completed, CPU=8h 39m 20s Elapsed=8h 50m 48s</font></div><div><font face="arial, helvetica, sans-serif"> ? Warning</font></div><div><font face="arial, helvetica, sans-serif"> ? Poor overlap with frozen basis set. May have deleted the wrong vectors!</font></div><div><font face="arial, helvetica, sans-serif"> ? The problem occurs in SvdConstructOrthoBasis</font></div></div><div><font face="arial, helvetica, sans-serif">...</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">When doing the same job using the smaller basis set, like vtz-f12, no warnings were present in the corresponding output file.</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif" color="#000000">Any suggestions?</font></div><div><font face="arial, helvetica, sans-serif" color="#000000"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, helvetica, sans-serif" color="#000000"><span style="white-space:nowrap">Best wishes,</span><br></font></div><div><span style="white-space:nowrap"><font face="arial, helvetica, sans-serif" color="#000000">Andrea</font></span></div><div><br></div><div>----</div>Andrea PIETROPOLLI CHARMET <br> Universita' Ca' Foscari Venezia<br> Dipartimento di Scienze Molecolari e Nanosistemi<br> Via Torino 155, 30172 Mestre (VE) - Italy<br> Phone: <a href="tel:+39%20041%20234%208541" value="+390412348541" target="_blank">+39 041 234 8541</a> / 8513 Fax: <a href="tel:+39%20041%20234%208594" value="+390412348594" target="_blank">+39 041 234 8594</a><br> E-mail: <a href="mailto:jacpnike@unive.it" target="_blank">jacpnike@unive.it</a><div><br><div><font size="2" face="times new roman, serif">------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>-------</font></div><div><font size="2"><font color="#000000"><font face="times new roman, serif">Le informazioni contenute in questa e-mail, allegati compresi, sono da intendersi come riservate e ad uso esclusivo del destinatario. 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