Dear Mahesh,<br><br> I am not sure what is the reason for that. Perhaps one needs to input
"df_basis=jkfit" in the monomer section. I made a test run for LiH
dimer. The calculation is normal terminated as in the attachment.<br>
<br>Best regards<br>Cong Wang<br><br>Ph. D. Student<br>Department of
Chemistry
<br>Laboratory for Instruction in Swedish
<br>University of Helsinki
<br>A.I. Virtanens plats 1
<br>P.O. Box 55
<br>FI-00014 University of Helsinki
<br>FINLAND
<br><br><div class="gmail_quote">On Wed, Mar 10, 2010 at 9:25 AM, mahesh kumar <span dir="ltr"><<a href="mailto:maheshr08@yahoo.com">maheshr08@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>
<p class="MsoNormal">Dear cong,</p>
<p class="MsoNormal"><span> </span>Thanks
for your reply. <span> </span>I tried with TZVP basis
set for which JKFIT basis set is available. It is working in HF-SAPT
calculation. But In the DFT-SAPT calculations it is giving following error…</p>
<p class="MsoNormal" style="line-height: normal;">Cannot find default basis USERDEF
for atom Li</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span> </span>Type=FIT</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span> </span>Context=JFIT JKFIT</p><div class="im">
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span> </span>Please specify a default basis
or define basis sets for all atoms!</p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><br></p></div><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;">thanks in advance..</p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><br></p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;">regards</p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;">
Mahesh<br></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"> </p>
</div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> cong.wang <<a href="mailto:cong.wang@helsinki.fi" target="_blank">cong.wang@helsinki.fi</a>><br>
<b><span style="font-weight: bold;">To:</span></b> mahesh kumar <<a href="mailto:maheshr08@yahoo.com" target="_blank">maheshr08@yahoo.com</a>>; <a href="mailto:molpro-user@molpro.net" target="_blank">molpro-user@molpro.net</a><br>
<b><span style="font-weight: bold;">Sent:</span></b> Tue, 9 March, 2010 9:09:16 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [molpro-user] sapt<br></font><div><div></div><div class="h5"><br>Dear Mahesh,<br>
<br> Hello,<br><br> It seems there is no aug-cc-pVTZ/JKFIT basis set for Lithium in molpro library.....<br><br><a rel="nofollow" href="http://www.molpro.net/info/current/basis.php?search=1&print=0&ecp=1&element=Li" target="_blank">http://www.molpro.net/info/current/basis.php?search=1&print=0&ecp=1&element=Li</a><br>
<br>Best regards<br>Cong Wang<br><br>Ph. D. Student<br>Department of Chemistry
<br>Laboratory for Instruction in Swedish
<br>University of Helsinki
<br>A.I. Virtanens plats 1
<br>P.O. Box 55
<br>FI-00014 University of Helsinki
<br>FINLAND
<br><br><div class="gmail_quote">On Tue, Mar 9, 2010 at 5:07 PM, mahesh kumar <span dir="ltr"><<a rel="nofollow" href="mailto:maheshr08@yahoo.com" target="_blank">maheshr08@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear molpro users,<br>
I am trying DF-DFT-SAPT for complex containing alkali and alkaline earth metals.<br>
But I am got the following error. Can someone kindly tell me why I am encountering this error at the when using DF-DFT-SAPT level?<br>
Thanks in advance<br>
<br>
Cannot find<br>
default basis AVTZ for atom Li<br>
Type=FIT<br>
Context=JKFIT<br>
<br>
Please specify a default basis or define basis<br>
sets for all atoms!<br>
<br>
<br>
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