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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>
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