<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Jason,<div><br></div><div>when you specify a default fitting basis set as you've done below on the ccsd(t)-f12 or mp2-f12 command line (or in the explicit directive), there are default contexts used, e.g., for df_basis the program looks for a vtz/mp2fit set below and the ri_basis would default to perhaps vtz/optri. Neither of these are currently defined for the Be atom (or any of the alkali or alkaline earth metals I believe, this is a work in progress). If you want to define your own, do it in the basis set block:</div><div><br></div><div>basis={</div><div><br></div><div>default,vtz ! specify orbital basis</div><div><br></div><div>set,df</div><div>default,vtz/orbital</div><div><br></div><div>set,ri</div><div>default,vtz/orbital</div><div><br></div><div>set,hfdf</div><div>default,vtz/orbital</div><div><br></div><div>}</div><div><br></div><div>then:</div><div><br></div><div>ccsd(t)-f12,df_basis=df,ri_basis=ri,df_basis_exch=hfdf</div><div><br></div><div>These choices of fitting sets (i.e., just the orbital basis sets) will definitely give lousy results though. The 2009.2 version of Molpro has the def2-vnzpp Turbomole basis sets (these are not the correlation consistent vnz-pp basis sets) defined for all elements, both jkfit and mp2fit. If you don't have them, you can fetch them in Molpro format from the Turbomole basis set site: </div><div><a href="http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html">http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html</a></div><div>and insert them in your df, ri, etc. blocks like I did above (note that what Molpro refers to as mp2fit and jkfit are called cbasis and jkbasis in Turbomole).</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br></div><div><br><div><div>On Dec 4, 2009, at 1:56 PM, Jason Byrd wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">
<div bgcolor="#ffffff" text="#000000">
Molpro users,<br>
<br>
I am trying to do a proof of concept CCSD(T)-F12 calculation using the
VTZ basis sets for the Be atom. Reading through the mailing list, it
seems that I can do this by defining <br>
ccsd(t)-f12,df_basis=vtz,ri_basis=vtz,df_basis_exch=vtz<br>
However this does not work! What I get is this:<br>
<br>
<blockquote> Cannot find default basis VTZ for atom Be<br>
Type=FIT<br>
Context=JKFIT<br>
<br>
Please specify a default basis or define basis sets for all atoms!<br>
</blockquote>
<br>
Is it not possible to define a df_basis_exch basis set explicitly? My
input is below and attached is my output file:<br>
<br>
<blockquote>*** Be ccsd(t)-f12<br>
<br>
memory,275,M<br>
<br>
basis=vtz<br>
<br>
geometry={<br>
Be<br>
}<br>
<br>
hf<br>
<br>
ccsd(t)-f12,df_basis=avtz,ri_basis=vtz,df_basis_exch=vtz<br>
</blockquote>
---<br>
<br>
Sincerely,<br>
Jason<br>
<pre class="moz-signature" cols="72">--
Graduate Student
Department of Physics
University of Connecticut U-3046
2152 Hillside Road
Storrs, CT 06269-3046
Office: P209
Tel: 860-486-3484
Email: <a class="moz-txt-link-abbreviated" href="mailto:byrd@phys.uconn.edu">byrd@phys.uconn.edu</a>
</pre>
</div>
<span><be-cont.out></span>_______________________________________________<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>