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<TITLE>How to define and use df_basis and ri_basis</TITLE>
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<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>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
<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>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
<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>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
<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>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
<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>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> </FONT></SPAN></P>
<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>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
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