<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Wei,<div><br></div><div>you're just missing the definition of one basis set for the CCSD-F12a: df_basis_exch, which by default one generally uses one of the jkfit sets of Weigend.</div><div><br></div><div>hope that helps,</div><div><br></div><div>-Kirk</div><div><br><div><div>On Jun 1, 2009, at 3:41 PM, Huang, Wei wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"> <div> <!-- Converted from text/rtf format --><p dir="LTR"><span lang="en-us"><font color="#00B0F0" face="Calibri">Hi,</font></span></p><p dir="LTR"><span lang="en-us"><font color="#00B0F0" face="Calibri">I defined basis</font></span><span lang="en-us"> <font color="#00B0F0" face="Calibri">set</font></span><span lang="en-us"> <font color="#00B0F0" face="Calibri">like:</font></span></p><div><span lang="en-us"></span><br class="webkit-block-placeholder"></div><p dir="LTR"><span lang="en-us"><font face="Calibri">basis</font></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">!set, orbital_basis_set</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">…</font><font face="Calibri">…</font></span><span lang="en-us">.</span></p><div><span lang="en-us"></span><br class="webkit-block-placeholder"></div><p dir="LTR"><span lang="en-us"><font face="Calibri">set, cd_basis_set</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">…</font><font face="Calibri">…</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">set, xc_basis_set</font></span><span lang="en-us"> </span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">…</font><font face="Calibri">…</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">set, mp2_basis_set</font></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">…</font></span><span lang="en-us">.</span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">E</font></span><span lang="en-us"><font face="Calibri">nd</font></span><span lang="en-us"></span></p><div><span lang="en-us"></span><br class="webkit-block-placeholder"></div><p dir="LTR"><span lang="en-us"><font face="Calibri">dfit, basis_coul=cd_basis_set, basis_exch=xc_basis_set, basis_mp2=mp2_basis_set</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">explicit, df_basis=mp2_basis_set, ri_basis=xc_basis_set</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">hf</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri">ccsd(t)-f12a, NOCHECK, MAXIT=200</font></span><span lang="en-us"></span></p><p dir="LTR"><span lang="en-us"><font color="#00B0F0" face="Calibri">HF calculation is normal. CCSD</font></span><span lang="en-us"> <font color="#00B0F0" face="Calibri">calculation</font></span><span lang="en-us"><font color="#00B0F0" face="Calibri"></font> <font color="#00B0F0" face="Calibri"> got the error:</font></span></p><div><span lang="en-us"></span><br class="webkit-block-placeholder"></div><p dir="LTR"><span lang="en-us"><font face="Calibri">All pairs explicitly correlated. Number of r12-pairs: 4</font><font face="Calibri">35</font></span></p><div><span lang="en-us"><font face="Calibri"> </font></span><br class="webkit-block-placeholder"></div><p dir="LTR"><span lang="en-us"><font face="Calibri"> Cannot find default basis USERDEF for atom B</font></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri"> Type=FIT</font></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri"> Context=JKFIT</font></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri"> Please specify a default basis or define basis sets for all atoms!</font></span></p><p dir="LTR"><span lang="en-us"><font face="Calibri"> GLOBAL ERROR fehler on processor 0 </font></span><span lang="en-us"> </span></p><p dir="LTR"><span lang="en-us"><font color="#00B0F0" face="Calibri">How to define the df_basis and ri_basis in molpro and use it correctly?</font></span></p><p dir="LTR"><span lang="en-us"><font color="#00B0F0" face="Calibri">T</font></span><span lang="en-us"><font color="#00B0F0" face="Calibri">hanks</font></span><span lang="en-us"><font color="#00B0F0">,</font></span></p><p dir="LTR"><span lang="en-us"><font color="#00B0F0" face="Calibri">Wei</font></span><span lang="en-us"></span></p><div><span lang="en-us"></span><br class="webkit-block-placeholder"></div> </div> _______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>