<div dir="ltr"><div><div><div>Dear Scott<br><br></div>It is indeed required to set gdirect explicitly in the input file. It is fixed now in the development version of Molpro.<br><br></div>Best wishes<br></div>Daniel<br><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Dec 10, 2014 at 7:02 PM, Mohammad Momeni Taheri <span dir="ltr"><<a href="mailto:momenita@ualberta.ca" target="_blank">momenita@ualberta.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Scott,<div><br></div><div>Try the following input:</div><div><br></div><div><div> gdirect</div><div> symmetry,nosym</div><div> angstrom</div><div> geometry={</div><span class=""><div> O -0.09259259 0.04629630 0.00000000</div><div> H 0.86740741 0.04629630 0.00000000</div><div> H -0.41304717 0.95123213 0.00000000</div><div> }</div><div><br></div><div> basis={</div><div> default,vdz</div><div> set,mp2fit</div><div> default,vdz/mp2fit</div><div> set,jkfit</div><div> default,vdz/jkfit }</div><div> hf</div><div> {lt-df-lcc2</div><div> eom,-4.1}</div></span></div><div><br></div><div>For more info regarding the gdirect calculations please consults the MOLPRO webpage:</div><div><a href="http://www.molpro.net/info/2012.1/doc/manual/node131.html" target="_blank">http://www.molpro.net/info/2012.1/doc/manual/node131.html</a><br></div><div><br></div><div>Best wishes,</div><div>Mohammad<br></div><div class="gmail_extra"><br></div><div class="gmail_extra">
<br><div class="gmail_quote"><div><div class="h5">On Wed, Dec 10, 2014 at 7:08 AM, 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 run a LT-DF-LCC2 calculation but got the error message below. Another user posted about the same problem in July 2013 but I couldn't find any reply (see "LT-DF-LCC2 - basis set problem").</div><div><br></div><div>Orbital-basis loaded. Number of functions: 24<br></div><div>DF-basis CC-PVDZ/MP2FIT loaded. Number of functions: 84<br></div><div>CPU time for DF-2ext transformation (total) 0.02 sec<br></div><div>? Error<br></div><div>? empty file to sort<br></div><div>? The problem occurs in init__blkbinsrt<br></div><div>GLOBAL ERROR fehler on processor 0<br></div><div><br></div><div><br></div><div>My input file is:</div><div><br></div><div>memory,<span>50</span>,m<br></div><div>angstrom</div><div>symmetry, nosym</div><div>geomtyp=xyz</div><div>geometry={</div><div>3</div><div>h2o</div><div>O -<span>0</span><span>.</span><span>09259259</span> <span>0</span><span>.</span><span>04629630</span> <span>0</span><span>.</span><span>00000000</span><br></div><div><span>H <span>0</span><span>.</span><span>86740741</span> <span>0</span><span>.</span><span>04629630</span> <span>0</span><span>.</span><span>00000000</span><br></span></div><div><span><span>H -<span>0</span><span>.</span><span>41304717</span> <span>0</span><span>.</span><span>95123213</span> <span>0</span><span>.</span><span>00000000</span></span></span></div><div>}</div><div>basis<span>=</span>{<br></div><div>default,vdz<br></div><div><span>set</span>,mp2fit<br></div><div>default,vdz<span>/</span>mp2fit<br></div><div><span>set</span>,jkfit<br></div><div>default,vdz<span>/</span>jkfit }<br></div><div>hf<br></div><div>{lt-df-lcc2 <br></div><div>eom,-<span>4</span><span>.</span><span>1</span> <br></div><div>}</div><div><br></div></div>
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<a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr">Daniel Kats<br>
Institute for Theoretical Chemistry<br>
University of Stuttgart<br>
Pfaffenwaldring 55<br>
D-70569 Stuttgart, Germany</div></div>
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