[molpro-user] Diffrerence between molpro and mrcc fci

[Grant Hill]

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: http://www.grant-hill.group.shef.ac.uk/ccrepo/index.html <http://www.grant-hill.group.shef.ac.uk/ccrepo/index.html> (or http://bit.ly/ccBasis <http://bit.ly/ccBasis> ). 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.

Best wishes,
Grant



> On 31 May 2017, at 18:03, Peter Knowles <KnowlesPJ at cardiff.ac.uk> wrote:
> 
> 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
>> 
>> 
>> 
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> 
> --
> 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
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