<div dir="ltr">Dear Daniel,<div><br></div><div>Thanks again, the calculation worked this time. </div><div><br></div><div>Best wishes,</div><div><br>Scott</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 17 December 2014 at 13:14, Daniel Kats <span dir="ltr"><<a href="mailto:dnkats@gmail.com" target="_blank">dnkats@gmail.com</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear Scott<br><br>You have to explicitly tell the program to use your mp2fit and jkfit basis sets, otherwise it tries to use fitting basis sets with the same name as the main basis set (sv(p) in your case).<br><a href="http://www.molpro.net/info/2012.1/doc/manual/node133.html" target="_blank">http://www.molpro.net/info/2012.1/doc/manual/node133.html</a><br><br></div>It should work if you change last four lines of your input to <br>df-hf,DF_BASIS=jkfit<br>{lt-df-lcc2<br>dfit,DF_BASIS=mp2fit,basis_exch=jkfit<br>eom,-4.1 <br>}<br><br></div>Best wishes<br><br></div>Daniel<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Mon, Dec 15, 2014 at 1:30 PM, Scott McKechnie <span dir="ltr"><<a href="mailto:mckechnj@tcd.ie" target="_blank">mckechnj@tcd.ie</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear all,<div><br></div><div>I am trying to reproduce Turbomole RI-CC2/SV(P) excitation energies for large molecules in Molpro. First of all, do you expect to get very similar results in Molpro? I am using H2O as a test case but I'm having difficulty getting the sv(p) basis set to work. I tried adapting the following <span style="color:rgb(0,0,0)">lt-df-lcc2 example from the online pages (</span>30.5 Example). My input file is:</div><div><br></div><div><div>memory,50,m<br></div><div>gdirect</div><div>angstrom</div><div>symmetry, nosym</div><div>geomtyp=xyz</div><div>geometry={</div><div>3</div><div>h2o</div><div>O -0.09259259 0.04629630 0.00000000<br></div><div>H 0.86740741 0.04629630 0.00000000<br></div><div>H -0.41304717 0.95123213 0.00000000</div><div>}</div><div>basis={<br></div><div>default,sv(p)<br></div><div>set,mp2fit<br></div><div>default,def2-svp/mp2fit<br></div><div>set,jkfit<br></div><div>default,def2-svp/jkfit }<br></div><div>df-hf<br></div><div>{lt-df-lcc2 <br></div><div>eom,-4.1 <br></div><div>}</div></div><div><br></div><div>The error I get is:</div><div><br></div><div>Cannot find default basis SV for atom O<br></div><div>Type=FIT<br></div><div>Context=JFIT JKFIT<br></div><div>Please specify a default basis or define basis sets for all atoms!</div><div style="font-size:13px"><br></div><div style="font-size:13px">Best wishes,</div><div style="font-size:13px"><br></div><div style="font-size:13px">Scott</div><div style="font-size:13px"><br></div><div style="font-size:13px"><br></div><div style="font-size:13px"><br></div><div><br></div></div>
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Institute for Theoretical Chemistry<br>
University of Stuttgart<br>
Pfaffenwaldring 55<br>
D-70569 Stuttgart, Germany</div></div>
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