<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="">
Dear Changjian,
<div class=""><br class="">
</div>
<div class="">this seems to be a bug in the part of the code that automatically attempts to assign fitting basis sets based on the chosen orbital set. There certainly shouldn’t be any difference between these two calculations. I’ll file a bug report….</div>
<div class=""><br class="">
</div>
<div class="">thanks,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Oct 21, 2016, at 10:39 AM, Changjian Xie <<a href="mailto:xcjscu@gmail.com" class="">xcjscu@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Dear All:
<div class="">I encountered a problem with the basis keywords 'VQZ-F12' and 'CC-PVQZ-F12', which can produce a small energy difference in CCSD(T)-F12 calculations. For example, an input is:</div>
<div class=""><br class="">
</div>
<div class=""><i class="">geomtype=xyz</i></div>
<div class=""><i class=""> geometry={</i></div>
<div class=""><i class=""> 1</i></div>
<div class=""><i class=""> atom Cl</i></div>
<div class=""><i class=""> Cl 0.0 0.0 0.0</i></div>
<div class=""><i class=""> }</i></div>
<div class=""><i class=""><br class="">
</i></div>
<div class=""><i class=""> basis=VQZ-F12</i></div>
<div class=""><i class=""> hf;</i></div>
<div class=""><i class=""> uccsd(t)-F12</i><br class="">
<div class=""><br class="">
</div>
</div>
<div class="">the energy in output is :</div>
<div class=""><br class="">
</div>
<div class="">
<div class=""> UCCSD(T)-F12 HF-SCF </div>
<div class=""> -459.70434359 -459.48381187</div>
</div>
<div class=""><br class="">
</div>
<div class="">If the input is:</div>
<div class=""><br class="">
</div>
<div class="">
<div class=""> <i class=""> geomtype=xyz</i></div>
<div class=""><i class=""> geometry={</i></div>
<div class=""><i class=""> 1</i></div>
<div class=""><i class=""> atom Cl</i></div>
<div class=""><i class=""> Cl 0.0 0.0 0.0</i></div>
<div class=""><i class=""> }</i></div>
<div class=""><i class=""><br class="">
</i></div>
<div class=""><i class=""> basis=CC-PVQZ-F12</i></div>
<div class=""><i class=""> hf;</i></div>
<div class=""><i class=""> uccsd(t)-F12</i></div>
</div>
<div class=""><br class="">
</div>
<div class="">then the energy is :</div>
<div class="">
<div class=""> UCCSD(T)-F12 HF-SCF </div>
<div class=""> -459.70434457 -459.48381187</div>
</div>
<div class=""><br class="">
</div>
<div class="">So, the difference for 'VQZ-F12' and 'CC-PVQZ-F12' is 0.00000098 a.u. (0.215 cm-1). Actually 'VQZ-F12' is just the abbreviation for 'CC-PVQZ-F12', but I found the difference in output files is</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">< <i class="">Basis set CC-PVQZ/JKFIT generated. Number of basis functions: 148</i>
<b class="">------- in 'VQZ-F12' output</b></div>
<div class="">---</div>
<div class="">> <i class="">Basis set AUG-CC-PVQZ/JKFIT generated. Number of basis functions: 184</i> <b class="">------- in 'CC-PVQZ-F12' output</b></div>
</div>
<div class=""><br class="">
</div>
<div class="">So the difference basis sets are generated for 'VQZ-F12' and 'CC-PVQZ-F12', does this make sense or something incorrect in my input files? </div>
<div class=""><br class="">
</div>
<div class="">Thanks in advance!</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Changjian Xie</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
</div>
_______________________________________________<br class="">
Molpro-user mailing list<br class="">
<a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">
https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DQICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=UlX-3y7ebHfElJrWcrWuVg5dd3x9QKKsdCq_NdPkNN8&s=5WBHZKJmvDiw01TFCsRs4IVIFjGE0z0Rm1Y1HUC0-rE&e=
</div>
</blockquote>
</div>
<br class="">
</div>
</body>
</html>