<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Yes, of course you can define fitting and ri basis sets in a basis block, e.g.,<div><br></div><div>basis={</div><div>default=vtz !default orbital basis<br><div>set,df</div><div>s,be,exponents</div><div>p,be,exponents</div><div>...</div><div>set,ri</div><div><div>s,be,exponents</div><div>p,be,exponents</div><div>...</div><div>set,jk</div><div><div>s,be,exponents</div><div>p,be,exponents</div><div>...</div><div>}</div></div></div><div>hf</div><div>ccsd(t)-f12,ri_basis=ri,df_basis=df,df_basis_exch=jk</div><div><br></div><div>see section 11 of the users manual! </div><div><br></div><div>You could for example try the Turbomole def2 basis sets:</div><div><div>A. Hellweg, C. Haettig, S. Hoefener, W. Klopper: TCA 117, 587(2007)</div><div>F. Weigend: J. Comput. Chem. 29, 167 (2007)</div><div><div><br></div></div></div><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></div></div><div><br></div><div>H.-J. Werner</div><div><br></div><div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Monaco; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">-- </div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Prof. Hans-Joachim Werner</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Institute for Theoretical Chemistry</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">University of Stuttgart</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pfaffenwaldring 55</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">D-70569 Stuttgart, Germany</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Tel.: (0049) 711 / 685 64400</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Fax.: (0049) 711 / 685 64442</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">e-mail: <a href="mailto:werner@theochem.uni-stuttgart.de">werner@theochem.uni-stuttgart.de</a></div><div><br class="khtml-block-placeholder"></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></div></span> </div><br><div><div>Am 04.12.2009 um 22:56 schrieb Jason Byrd:</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">--
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</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></div></body></html>