<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">If I’m permitted a little shameless self-promotion, the Li basis set Peter mentions is available to download from ccRepo - a correlation consistent basis set repository: <a href="http://www.grant-hill.group.shef.ac.uk/ccrepo/index.html" class="">http://www.grant-hill.group.shef.ac.uk/ccrepo/index.html</a> (or <a href="http://bit.ly/ccBasis" class="">http://bit.ly/ccBasis</a> ). Basis sets are, of course, available to download in Molpro format, and for Li you can download in CFOUR format, which is what I believe is used by MRCC. I’ve tried to ensure the correct journal reference is also served up alongside the basis set.</div><div class=""><br class=""></div><div class="">Best wishes,</div><div class="">Grant</div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div><blockquote type="cite" class=""><div class="">On 31 May 2017, at 18:03, Peter Knowles <<a href="mailto:KnowlesPJ@cardiff.ac.uk" class="">KnowlesPJ@cardiff.ac.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">I think if you were to use the cc-pVDZ basis set that is referred to in <a href="https://link.springer.com/article/10.1007%2Fs00214-010-0764-0" class="">https://link.springer.com/article/10.1007%2Fs00214-010-0764-0</a> , i.e. with a d exponent of 0.1144 rather than the 0.1239 served up by <a href="https://bse.pnl.gov/bse/portal" class="">https://bse.pnl.gov/bse/portal</a> and inside MRCC, you would be able to obtain -7.43263693 with <br class="">any reputable FCI program.<br class=""><br class="">Peter<br class=""><br class=""><blockquote type="cite" class="">On 25 May 2017, at 20:44, Cong Wang <<a href="mailto:cwang@chem.helsinki.fi" class="">cwang@chem.helsinki.fi</a>> wrote:<br class=""><br class="">Excuse me, the link for the question on mrcc forum is<br class=""><br class=""><a href="http://www.mrcc.hu/index.php/forum/running-mrcc/81-difference-between-molpro-and-mrcc-fci#376" class="">http://www.mrcc.hu/index.php/forum/running-mrcc/81-difference-between-molpro-and-mrcc-fci#376</a><br class=""><br class="">I am sorry for this inconvenience<br class=""><br class=""><br class=""><br class="">2017-05-25 15:43 GMT-04:00 Cong Wang <cwang@chem.helsinki.fi>:<br class="">Hi everyone,<br class=""><br class=""> I tried to compare molpro and mrcc full-ci/cc-pVDZ for a lithium atom and posted my question on mrcc forum.<br class=""><br class="">The molpro convergence pattern is<br class=""><br class=""> 1 1 0.6 1.00000000 -7.43241988<br class=""> 0.03 -0.00020840 -0.00020768<br class=""> 2 1 0.6 0.00860636 -7.43263477<br class=""> 0.05 -0.00000213 -0.00000210<br class=""> 3 1 0.6 0.00085487 -7.43263690<br class=""> 0.09 -0.00000004 -0.00000003<br class=""> 4 1 0.6 0.00009565 -7.43263693<br class=""> 0.11 -0.00000000 -0.00000000<br class=""> 5 1 0.6 0.00001648 -7.43263693<br class=""> 0.10 -0.00000000 -0.00000000<br class=""> 6 1 0.6 0.00000299 -7.43263693<br class=""> 0.12 -0.00000000 -0.00000000<br class=""> 7 1 0.6 0.00000052 -7.43263693<br class=""> 0.11 -0.00000000 -0.00000000<br class=""> 8 1 0.6 0.00000010 -7.43263693<br class=""><br class="">mrcc is <br class=""><br class=""> Iteration 8 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br class=""> ======================================================================<br class=""> Norm of residual vector: 1.0477E-12 Convergence: 5.1862E-12<br class=""> CPU time [min]: 0.012 Wall time [min]: 0.002<br class=""><br class=""> Iteration 9 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br class=""> ======================================================================<br class=""> Norm of residual vector: 4.7386E-14 Convergence: 2.1137E-13<br class=""> CPU time [min]: 0.013 Wall time [min]: 0.002<br class=""><br class=""> Iteration 10 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br class=""> ======================================================================<br class=""> Norm of residual vector: 1.8060E-15 Convergence: 1.2633E-14<br class=""> CPU time [min]: 0.014 Wall time [min]: 0.002<br class=""><br class=""> Iteration 11 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br class=""><br class=""><br class="">Though I was suggested to tighten molpro convergence threshold, my input: <br class="">{fci;thr,1d-16;core,0}<br class="">and convergence pattern seems unable to reach mrcc value. Hence, I would like to ask in this mailing list, what is the actual reason for this discrepancy? i.e. <br class=""> -7.43263693<br class=""> -7.43263751 <br class=""><br class="">Thank you<br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">Molpro-user mailing list<br class="">Molpro-user@molpro.net<br class="">http://www.molpro.net/mailman/listinfo/molpro-user<br class=""></blockquote><br class="">--<br class="">Prof. Peter J. Knowles <br class="">School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK<br class="">Telephone: +44 29 208 79182<br class="">Email: <a href="mailto:KnowlesPJ@Cardiff.ac.uk" class="">KnowlesPJ@Cardiff.ac.uk</a> <br class=""><br class="">Yr Athro Peter J. Knowles<br class="">Yr Ysgol Cemeg, Prifysgol Caerdydd,<br class="">Prif Adeilad, Plas y Parc<br class="">Caerdydd CF10 3AT, DU<br class="">Ffôn: +44 2920 879182<br class="">Ebost: <a href="mailto:KnowlesPJ@Caerdydd.ac.uk" class="">KnowlesPJ@Caerdydd.ac.uk</a><br class="">Ysgrifennwch ataf yn Gymraeg neu Saesneg<br class=""><br class=""><br class=""><br class=""><br class=""><br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">Molpro-user mailing list<br class=""><a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">http://www.molpro.net/mailman/listinfo/molpro-user</div></div></blockquote></div><br class=""></body></html>