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<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Prof. Peterson,<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Thanks. Now it works. One question, why cannot find “</span>df_basis_exch<span
style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>”
in the use manual? I searched the online manual and found nothing about this
option.<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Best,<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Wei<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> Kirk Peterson
[mailto:kipeters@wsu.edu] <br>
<b>Sent:</b> Monday, June 01, 2009 12:42 AM<br>
<b>To:</b> Huang, Wei<br>
<b>Cc:</b> molpro-user@molpro.net; science.huang@gmail.com<br>
<b>Subject:</b> Re: [molpro-user] How to define and use df_basis and ri_basis<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Wei,<o:p></o:p></p>
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<p class=MsoNormal><o:p> </o:p></p>
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<div>
<p class=MsoNormal>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.<o:p></o:p></p>
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<div>
<p class=MsoNormal><o:p> </o:p></p>
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<p class=MsoNormal>hope that helps,<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><o:p> </o:p></p>
</div>
<div>
<p class=MsoNormal>-Kirk<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><o:p> </o:p></p>
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<div>
<p class=MsoNormal>On Jun 1, 2009, at 3:41 PM, Huang, Wei wrote:<o:p></o:p></p>
</div>
<p class=MsoNormal><br>
<br>
<o:p></o:p></p>
<div>
<p><span style='font-family:"Calibri","sans-serif";color:#00B0F0'>Hi,</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif";color:#00B0F0'>I defined
basis</span> <span style='font-family:"Calibri","sans-serif";color:#00B0F0'>set</span>
<span style='font-family:"Calibri","sans-serif";color:#00B0F0'>like:</span><o:p></o:p></p>
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<p class=MsoNormal><o:p> </o:p></p>
</div>
<p><span style='font-family:"Calibri","sans-serif"'>basis</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>!set, orbital_basis_set</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>……</span>.<o:p></o:p></p>
<div>
<p class=MsoNormal><o:p> </o:p></p>
</div>
<p><span style='font-family:"Calibri","sans-serif"'>set, cd_basis_set</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>……</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>set, xc_basis_set</span> <o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>……</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>set, mp2_basis_set</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>…</span>.<o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>End</span><o:p></o:p></p>
<div>
<p class=MsoNormal><o:p> </o:p></p>
</div>
<p><span style='font-family:"Calibri","sans-serif"'>dfit,
basis_coul=cd_basis_set, basis_exch=xc_basis_set, basis_mp2=mp2_basis_set</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>explicit,
df_basis=mp2_basis_set, ri_basis=xc_basis_set</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>hf</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'>ccsd(t)-f12a, NOCHECK,
MAXIT=200</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif";color:#00B0F0'>HF
calculation is normal. CCSD</span> <span style='font-family:"Calibri","sans-serif";
color:#00B0F0'>calculation</span> <span style='font-family:"Calibri","sans-serif";
color:#00B0F0'> got the error:</span><o:p></o:p></p>
<div>
<p class=MsoNormal><o:p> </o:p></p>
</div>
<p><span style='font-family:"Calibri","sans-serif"'>All pairs explicitly
correlated. Number of r12-pairs: 435</span><o:p></o:p></p>
<div>
<p class=MsoNormal><span style='font-family:"Calibri","sans-serif"'> </span><o:p></o:p></p>
</div>
<p><span style='font-family:"Calibri","sans-serif"'> Cannot find default
basis USERDEF for atom B</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'> Type=FIT</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'> Context=JKFIT</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'> Please specify a
default basis or define basis sets for all atoms!</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif"'> GLOBAL ERROR fehler
on processor 0 </span> <o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif";color:#00B0F0'>How to define
the df_basis and ri_basis in molpro and use it correctly?</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif";color:#00B0F0'>Thanks</span><span
style='color:#00B0F0'>,</span><o:p></o:p></p>
<p><span style='font-family:"Calibri","sans-serif";color:#00B0F0'>Wei</span><o:p></o:p></p>
<div>
<p class=MsoNormal><o:p> </o:p></p>
</div>
</div>
<p class=MsoNormal>_______________________________________________<br>
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<a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
http://www.molpro.net/mailman/listinfo/molpro-user<o:p></o:p></p>
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<p class=MsoNormal><o:p> </o:p></p>
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