[molpro-user] Diffrerence between molpro and mrcc fci

[Cong Wang]

Dear Professor Knowles,

  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.

  Due to a technical issue related to compile different versions of mrcc,
the inverse check (mrcc to molpro) has not been done.

Anyway, thank you so much for your help
With best regards
Sincerely,
Cong

2017-05-31 13:03 GMT-04:00 Peter Knowles <KnowlesPJ at cardiff.ac.uk>:

> I think if you were to use the cc-pVDZ basis set that is referred to in
> https://link.springer.com/article/10.1007%2Fs00214-010-0764-0 , i.e. with
> a d exponent of 0.1144 rather than the 0.1239 served up by
> https://bse.pnl.gov/bse/portal and inside MRCC, you would be able to
> obtain -7.43263693 with
> any reputable FCI program.
>
> Peter
>
> > On 25 May 2017, at 20:44, Cong Wang <cwang at chem.helsinki.fi> wrote:
> >
> > Excuse me, the link for the question on mrcc forum is
> >
> > http://www.mrcc.hu/index.php/forum/running-mrcc/81-
> difference-between-molpro-and-mrcc-fci#376
> >
> > I am sorry for this inconvenience
> >
> >
> >
> > 2017-05-25 15:43 GMT-04:00 Cong Wang <cwang at chem.helsinki.fi>:
> > Hi everyone,
> >
> >   I tried to compare molpro and mrcc full-ci/cc-pVDZ for a lithium atom
> and posted my question on mrcc forum.
> >
> > The molpro convergence pattern is
> >
> >   1   1    0.6  1.00000000    -7.43241988
> >                                            0.03 -0.00020840 -0.00020768
> >   2   1    0.6  0.00860636    -7.43263477
> >                                            0.05 -0.00000213 -0.00000210
> >   3   1    0.6  0.00085487    -7.43263690
> >                                            0.09 -0.00000004 -0.00000003
> >   4   1    0.6  0.00009565    -7.43263693
> >                                            0.11 -0.00000000 -0.00000000
> >   5   1    0.6  0.00001648    -7.43263693
> >                                            0.10 -0.00000000 -0.00000000
> >   6   1    0.6  0.00000299    -7.43263693
> >                                            0.12 -0.00000000 -0.00000000
> >   7   1    0.6  0.00000052    -7.43263693
> >                                            0.11 -0.00000000 -0.00000000
> >   8   1    0.6  0.00000010    -7.43263693
> >
> > mrcc is
> >
> >  Iteration  8  CI energy:    -7.43263751  Energy decrease:   0.0000E+00
> >  ======================================================================
> >  Norm of residual vector:     1.0477E-12      Convergence:   5.1862E-12
> >  CPU time [min]:     0.012                   Wall time [min]:     0.002
> >
> >  Iteration  9  CI energy:    -7.43263751  Energy decrease:   0.0000E+00
> >  ======================================================================
> >  Norm of residual vector:     4.7386E-14      Convergence:   2.1137E-13
> >  CPU time [min]:     0.013                   Wall time [min]:     0.002
> >
> >  Iteration 10  CI energy:    -7.43263751  Energy decrease:   0.0000E+00
> >  ======================================================================
> >  Norm of residual vector:     1.8060E-15      Convergence:   1.2633E-14
> >  CPU time [min]:     0.014                   Wall time [min]:     0.002
> >
> >  Iteration 11  CI energy:    -7.43263751  Energy decrease:   0.0000E+00
> >
> >
> > Though I was suggested to tighten molpro convergence threshold, my input:
> > {fci;thr,1d-16;core,0}
> > 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.
> >   -7.43263693
> >   -7.43263751
> >
> > Thank you
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone: +44 29 208 79182
> Email: KnowlesPJ at Cardiff.ac.uk
>
> Yr Athro Peter J. Knowles
> Yr Ysgol Cemeg, Prifysgol Caerdydd,
> Prif Adeilad, Plas y Parc
> Caerdydd CF10 3AT, DU
> Ffôn: +44 2920 879182
> Ebost: KnowlesPJ at Caerdydd.ac.uk
> Ysgrifennwch ataf yn Gymraeg neu Saesneg
>
>
>
>
>
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>
>
>
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