<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=""><br class=""></div><div class="">You’re right, for some reason we don’t have a default exchange fitting set defined for He. There also need to be some definitions for the RI set for Br.</div><div class=""><br class=""></div><div class=""><div class="">basis={</div><div class="">default,avdz</div><div class=""><br class=""></div><div class="">set,jk</div><div class="">default,avdz/jkfit</div><div class="">He=qzvpp/jkfit</div><div class=""><br class=""></div><div class="">set,ri</div><div class="">default,avdz/optri</div><div class="">Cl=avdz+d/optri</div><div class="">Br=avdz/mp2fit</div><div class=""><br class=""></div><div class="">}</div><div class=""><br class=""></div><div class="">{hf,maxit=500}</div><div class="">ccsd(t)-f12a,df_basis_exch=jk,ri_basis=ri</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Apr 30, 2016, at 6:40 PM, lsong <<a href="mailto:lsong@yangtzeu.edu.cn" class="">lsong@yangtzeu.edu.cn</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">Dear Kirk,</div><div style="text-indent: 2em; font-family: 'Times New Roman'; font-size: 14pt;" class="">Here is my input (Version 2015.1, 64 bit mpp):</div><div class=""><div foxmail_class="mail_content_body" style="margin: 10px;" class=""><span style="widows: 1; text-transform: none; text-indent: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 14pt; line-height: 28px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; display: inline !important;" class=""><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">-----------------------</div><div class=""><span style="widows: 1; text-transform: none; text-indent: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 14pt; line-height: 28px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; display: inline !important;" class="">geometry={angstrom; <span class="Apple-converted-space"> </span></span></div></span></div><div foxmail_class="mail_content_body" style="margin: 10px;" class=""><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">X <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">X 1 1.0 <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">X 1 1.4 2 90.0 <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">X 3 1.0 1 90.0 2 0.0 <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">Br 3 0.6565 4 90.0 1 135.0000 <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">Cl 3 1.4795 4 90.0 5 180.0 <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">He 1 1.4 2 90.0 3 180.0 } <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class=""></div><div class=""><span style="widows: 1; text-transform: none; text-indent: 0px; font-style: normal; font-variant-caps: normal; font-weight: normal; font-size: 14pt; line-height: 28px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; display: inline !important;" class="">basis=avdz</span></div></div><div foxmail_class="mail_content_body" style="margin: 10px;" class=""><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">{hf,maxit=500} <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">ccsd(t)-f12a<span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">etot=energy <span class="Apple-converted-space"> </span></div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">show etot </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">-----------------------</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">Output:</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">? Error</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">? Unknown df_basis_exch</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">? The problem occurs in f12_default_bases</div><div class=""><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">-----------------------</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class=""> </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class=""> </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">S. Li</div></div></div></div></div><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> </div><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> </div><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> </div><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> </div><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; border-width: 1pt medium medium; border-style: solid none none; padding: 3pt 0cm 0cm; border-top-color: rgb(181, 196, 223);" class=""><div style="padding: 8px; font-family: tahoma; background-color: rgb(239, 239, 239); font-size: 12px;" class=""><div class=""><b class="">From:</b> <a href="mailto:kipeters@wsu.edu" class="">Kirk Peterson</a></div><div class=""><b class="">Date:</b> 2016-05-01 08:36</div><div class=""><b class="">To:</b> <a href="mailto:lsong@yangtzeu.edu.cn" class="">lsong</a></div><div class=""><b class="">CC:</b> <a href="mailto:molpro-user@molpro.net" class="">molpro-user molpro-user</a></div><div class=""><b class="">Subject:</b> Re: [molpro-user] CCSD(T)-F12/AVDZ calculation for He</div></div></div><div style="font-family: 微软雅黑; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class="FoxDiv20160501092939981347" style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; background-color: white;"><div class=""><br class=""></div>Can you post you actual input file or at least the geometry and basis set blocks? What version of Molpro are you using?<div class=""><br class=""></div><div class="">thanks,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""></div><div class=""><div class=""><blockquote type="cite" style="margin-top: 0px; margin-bottom: 0px; margin-left: 2em;" class=""><div class="">On Apr 30, 2016, at 6:02 AM, lsong <<a href="mailto:lsong@yangtzeu.edu.cn" class="">lsong@yangtzeu.edu.cn</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 'Times New Roman'; white-space: normal; letter-spacing: normal; font-size: 14pt; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class="">Dear Molpro Users,</div><div style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><div foxmail_class="mail_content_body" style="margin: 10px;" class=""><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">I'v got a problem when i perform a CCSD(T)-F12 calculation with AVDZ or VDZ-F12 basis set for a triatom system containing a He atom.</div><div class=""><span style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; font-size: 14pt; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class=""></span> </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class=""><span style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; font-size: 14pt; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class="">Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH</span><br style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: Tahoma, 'Microsoft Yahei', Simsun; white-space: normal; letter-spacing: normal; color: rgb(50, 52, 86); font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><span style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; font-size: 14pt; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class="">? Error</span><br style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: Tahoma, 'Microsoft Yahei', Simsun; white-space: normal; letter-spacing: normal; color: rgb(50, 52, 86); font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><span style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; font-size: 14pt; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class="">? Unknown df_basis_exch</span><br style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: Tahoma, 'Microsoft Yahei', Simsun; white-space: normal; letter-spacing: normal; color: rgb(50, 52, 86); font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><span style="line-height: 28px; widows: 1; text-transform: none; font-style: normal; text-indent: 0px; font-family: 'Times New Roman'; white-space: normal; float: none; letter-spacing: normal; font-size: 14pt; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class="">? The problem occurs in f12_default_bases</span> </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class=""> </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">If is there a way to perform CCSD(T)-F12 calculation for He atom ? Thanks in advance.</div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class=""> </div><div style="font-family: 'Times New Roman'; font-size: 14pt;" class="">S. Li</div></div></div><span style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; float: none; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class="">_______________________________________________</span><br style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><span style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; float: none; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px; display: inline !important;" class="">Molpro-user mailing list</span><br style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Molpro-user@molpro.net" style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class="">Molpro-user@molpro.net</a><br style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class=""><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=CwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=1clI-d5XKR-qFI3fWHN_zMA0lTGGb8XIIqohTz5pPLI&s=r2kVYdCZlwdDtttCVdR3PJt1ZdW6uYsIyJeOYO_Br3s&e=" style="text-transform: none; font-style: normal; text-indent: 0px; font-family: 微软雅黑; white-space: normal; letter-spacing: normal; font-size: 14px; font-weight: normal; word-spacing: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px;" class="">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=CwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=1clI-d5XKR-qFI3fWHN_zMA0lTGGb8XIIqohTz5pPLI&s=r2kVYdCZlwdDtttCVdR3PJt1ZdW6uYsIyJeOYO_Br3s&e=</a></div></blockquote></div></div></div></div></div></blockquote></div><br class=""></div></body></html>