<div dir="ltr">Dear Professor Knowles,<br><br> Thank you so much for your guidance. I managed to reproduce mrcc's result by modifying molpro's exponent from 0.1144 to 0.1239.<br><br> Due to a technical issue related to compile different versions of mrcc, the inverse check (mrcc to molpro) has not been done.<br><br>Anyway, thank you so much for your help<br>With best regards<br>Sincerely,<br>Cong<br><div class="gmail_extra"><br><div class="gmail_quote">2017-05-31 13:03 GMT-04:00 Peter Knowles <span dir="ltr"><<a target="_blank" href="mailto:KnowlesPJ@cardiff.ac.uk">KnowlesPJ@cardiff.ac.uk</a>></span>:<br><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">I think if you were to use the cc-pVDZ basis set that is referred to in <a target="_blank" rel="noreferrer" href="https://link.springer.com/article/10.1007%2Fs00214-010-0764-0">https://link.springer.com/<wbr>article/10.1007%2Fs00214-010-<wbr>0764-0</a> , i.e. with a d exponent of 0.1144 rather than the 0.1239 served up by <a target="_blank" rel="noreferrer" href="https://bse.pnl.gov/bse/portal">https://bse.pnl.gov/bse/portal</a> and inside MRCC, you would be able to obtain -7.43263693 with<br>
any reputable FCI program.<br>
<br>
Peter<br>
<div><div class="gmail-h5"><br>
> On 25 May 2017, at 20:44, Cong Wang <<a href="mailto:cwang@chem.helsinki.fi">cwang@chem.helsinki.fi</a>> wrote:<br>
><br>
> Excuse me, the link for the question on mrcc forum is<br>
><br>
> <a target="_blank" rel="noreferrer" href="http://www.mrcc.hu/index.php/forum/running-mrcc/81-difference-between-molpro-and-mrcc-fci#376">http://www.mrcc.hu/index.php/<wbr>forum/running-mrcc/81-<wbr>difference-between-molpro-and-<wbr>mrcc-fci#376</a><br>
><br>
> I am sorry for this inconvenience<br>
><br>
><br>
><br>
> 2017-05-25 15:43 GMT-04:00 Cong Wang <<a href="mailto:cwang@chem.helsinki.fi">cwang@chem.helsinki.fi</a>>:<br>
> Hi everyone,<br>
><br>
> I tried to compare molpro and mrcc full-ci/cc-pVDZ for a lithium atom and posted my question on mrcc forum.<br>
><br>
> The molpro convergence pattern is<br>
><br>
> 1 1 0.6 1.00000000 -7.43241988<br>
> 0.03 -0.00020840 -0.00020768<br>
> 2 1 0.6 0.00860636 -7.43263477<br>
> 0.05 -0.00000213 -0.00000210<br>
> 3 1 0.6 0.00085487 -7.43263690<br>
> 0.09 -0.00000004 -0.00000003<br>
> 4 1 0.6 0.00009565 -7.43263693<br>
> 0.11 -0.00000000 -0.00000000<br>
> 5 1 0.6 0.00001648 -7.43263693<br>
> 0.10 -0.00000000 -0.00000000<br>
> 6 1 0.6 0.00000299 -7.43263693<br>
> 0.12 -0.00000000 -0.00000000<br>
> 7 1 0.6 0.00000052 -7.43263693<br>
> 0.11 -0.00000000 -0.00000000<br>
> 8 1 0.6 0.00000010 -7.43263693<br>
><br>
> mrcc is<br>
><br>
> Iteration 8 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br>
> ==============================<wbr>==============================<wbr>==========<br>
> Norm of residual vector: 1.0477E-12 Convergence: 5.1862E-12<br>
> CPU time [min]: 0.012 Wall time [min]: 0.002<br>
><br>
> Iteration 9 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br>
> ==============================<wbr>==============================<wbr>==========<br>
> Norm of residual vector: 4.7386E-14 Convergence: 2.1137E-13<br>
> CPU time [min]: 0.013 Wall time [min]: 0.002<br>
><br>
> Iteration 10 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br>
> ==============================<wbr>==============================<wbr>==========<br>
> Norm of residual vector: 1.8060E-15 Convergence: 1.2633E-14<br>
> CPU time [min]: 0.014 Wall time [min]: 0.002<br>
><br>
> Iteration 11 CI energy: -7.43263751 Energy decrease: 0.0000E+00<br>
><br>
><br>
> Though I was suggested to tighten molpro convergence threshold, my input:<br>
> {fci;thr,1d-16;core,0}<br>
> 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>
> -7.43263693<br>
> -7.43263751<br>
><br>
> Thank you<br>
><br>
><br>
><br>
</div></div>> ______________________________<wbr>_________________<br>
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> <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
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<br>
--<br>
Prof. Peter J. Knowles<br>
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK<br>
Telephone: <a value="+442920879182" href="tel:%2B44%2029%20208%2079182">+44 29 208 79182</a><br>
Email: <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a><br>
<br>
Yr Athro Peter J. Knowles<br>
Yr Ysgol Cemeg, Prifysgol Caerdydd,<br>
Prif Adeilad, Plas y Parc<br>
Caerdydd CF10 3AT, DU<br>
Ffôn: <a value="+442920879182" href="tel:%2B44%202920%20879182">+44 2920 879182</a><br>
Ebost: <a href="mailto:KnowlesPJ@Caerdydd.ac.uk">KnowlesPJ@Caerdydd.ac.uk</a><br>
Ysgrifennwch ataf yn Gymraeg neu Saesneg<br>
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</blockquote></div><br></div></div>