[molpro-user] Diffrerence between molpro and mrcc fci

[Cong Wang]

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
>
>
>
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