<div dir="ltr"><div>Dear All,</div><div>Greetings.</div><div>We are performing a single point df-lccsd(t) calculation using both the AVDZ and AVTZ basis sets. </div><div>AVDZ works well without any problem while the one with AVTZ ends up with the following error:</div><div><br></div><div>Number of orbital triples: 7945 Number of 3-external CSFS: 2754701851835</div><div><br></div><div> Triples domains: min= 91 max=1217 average= 636</div><div> United T domains: min=1151 max=1815 average=1505</div><div> Triples per orbital: min= 104 max= 895 average= 344</div><div> in reltripldom: MXDOMT exceeded 381360</div><div><br></div><div>Do you have any suggestions how to solve this problem?</div><div><br></div><div>Enclosed is the input file.</div><div><br></div><div>***,Li_b3_thf_35 ok C2 [71.7] B3LYP</div><div> memory,1000,m ! memory</div><div> </div><div> geomtyp=xyz ! use cartesian coordinates xmol style</div><div> geometry={</div><div> 58 ! Number of atoms</div><div> LiC16N4H36O</div><div> C -3.128677000000 -0.018505000000 0.130705000000</div><div> H -4.126574000000 0.079878000000 -0.322343000000</div><div> H -3.040585000000 0.708115000000 0.939728000000</div><div> H -3.053719000000 -1.014327000000 0.568010000000</div><div> C 0.000000000000 -3.314177000000 -0.015712000000</div><div> H -0.053744000000 -4.257947000000 -0.579444000000</div><div> H -0.752410000000 -3.343794000000 0.773126000000</div><div> H 0.979310000000 -3.258785000000 0.460434000000</div><div> C 3.128677000000 0.018505000000 0.130705000000</div><div> H 3.040585000000 -0.708115000000 0.939728000000</div><div> H 3.053719000000 1.014327000000 0.568010000000</div><div> H 4.126574000000 -0.079878000000 -0.322343000000</div><div> C 0.000000000000 3.314177000000 -0.015712000000</div><div> H 0.053744000000 4.257947000000 -0.579444000000</div><div> H 0.752410000000 3.343794000000 0.773126000000</div><div> H -0.979310000000 3.258785000000 0.460434000000</div><div> C -2.090187000000 -0.824205000000 -1.912474000000</div><div> H -1.482806000000 -0.470860000000 -2.748099000000</div><div> H -3.111994000000 -0.943134000000 -2.306710000000</div><div> C -1.585306000000 -2.190831000000 -1.448690000000</div><div> H -1.644971000000 -2.895464000000 -2.292865000000</div><div> H -2.253031000000 -2.584355000000 -0.680191000000</div><div> C 0.803797000000 -2.075191000000 -1.934219000000</div><div> H 0.441825000000 -1.420307000000 -2.729322000000</div><div> H 0.956007000000 -3.063203000000 -2.396995000000</div><div> C 2.145596000000 -1.559723000000 -1.415633000000</div><div> H 2.888100000000 -1.605511000000 -2.226540000000</div><div> H 2.512403000000 -2.224023000000 -0.631407000000</div><div> C 2.090187000000 0.824205000000 -1.912474000000</div><div> H 1.482806000000 0.470860000000 -2.748099000000</div><div> H 3.111994000000 0.943134000000 -2.306710000000</div><div> C 1.585306000000 2.190831000000 -1.448690000000</div><div> H 1.644971000000 2.895464000000 -2.292865000000</div><div> H 2.253031000000 2.584355000000 -0.680191000000</div><div> C -0.803797000000 2.075191000000 -1.934219000000</div><div> H -0.441825000000 1.420307000000 -2.729322000000</div><div> H -0.956007000000 3.063203000000 -2.396995000000</div><div> C -2.145596000000 1.559723000000 -1.415633000000</div><div> H -2.888100000000 1.605511000000 -2.226540000000</div><div> H -2.512403000000 2.224023000000 -0.631407000000</div><div> C 0.480126000000 1.087087000000 2.869333000000</div><div> H -0.238184000000 1.910774000000 2.816175000000</div><div> H 1.439202000000 1.425590000000 2.474707000000</div><div> C 0.569946000000 0.513584000000 4.280399000000</div><div> H 0.457752000000 1.281991000000 5.046137000000</div><div> H 1.532313000000 0.018121000000 4.434494000000</div><div> C -0.569946000000 -0.513584000000 4.280399000000</div><div> H -0.457752000000 -1.281991000000 5.046137000000</div><div> H -1.532313000000 -0.018121000000 4.434494000000</div><div> C -0.480126000000 -1.087087000000 2.869333000000</div><div> H -1.439202000000 -1.425590000000 2.474707000000</div><div> H 0.238184000000 -1.910774000000 2.816175000000</div><div> N -2.049891000000 0.198300000000 -0.847353000000</div><div> N -0.224763000000 -2.141369000000 -0.876553000000</div><div> N 2.049891000000 -0.198300000000 -0.847353000000</div><div> N 0.224763000000 2.141369000000 -0.876553000000</div><div> O 0.000000000000 0.000000000000 2.028349000000</div><div> Li 0.000000000000 0.000000000000 0.021860000000</div><div> }</div><div> </div><div> gprint,orbitals</div><div> </div><div> basis={</div><div> default,avtz</div><div> Li=wcvtz</div><div> set,mp2fit</div><div> default,avtz/mp2fit</div><div> Li=wcvtz/mp2fit</div><div> set,dfjk,</div><div> default,avtz/jkfit</div><div> spdf,Li,def2-qzvpp/jkfit,c</div><div> }</div><div> </div><div> {df-hf,df_basis=dfjk;wf,170,1,0}</div><div> {DF-LCCSD(T);core,21}</div><div><br></div><div>Thank you.</div><div><br></div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font size="2" face="arial, helvetica, sans-serif">Kind regards,</font></div><div><font size="2" face="arial, helvetica, sans-serif">Hanusha</font></div><div><font size="2" face="arial, helvetica, sans-serif"><br></font></div><div><font size="2" face="arial, helvetica, sans-serif">*** <span style="text-align:center">I do not fear computers. I fear the lack of them. </span></font></div><div style="text-align:left"><font size="2" face="arial, helvetica, sans-serif"> </font></div><div style="text-align:left"><font size="2" face="arial, helvetica, sans-serif"> ~ Issac Asimov ***</font></div><div><font size="2" face="arial, helvetica, sans-serif">---------------------------</font></div><div><font size="2" face="arial, helvetica, sans-serif">Hanusha Bhakhoa</font></div><div><span style="font-family:arial,helvetica,sans-serif;font-size:small">PhD Scholar</span></div><div><font size="2" face="arial, helvetica, sans-serif"><a href="http://sites.uom.ac.mu/ccuom/" target="_blank">Computational Chemistry Group</a> </font></div><div><font size="2" face="arial, helvetica, sans-serif">Department of Chemistry</font></div><div><font size="2" face="arial, helvetica, sans-serif"><a href="http://www.uom.ac.mu/" target="_blank">University of Mauritius</a></font></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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