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Problems with MR-CISD: some results differ from same calc. done using other prog

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1 year 9 months ago - 1 year 9 months ago #1329 by EvGen
Problems with MR-CISD: some results differ from same calc. done using other prog was created by EvGen
Dear Mihaly,

This is related to my previous post about MR-CISD calculations:

www.mrcc.hu/index.php/forum/running-mrcc...-on-hf-orbitals#1314

I have found out that some results of my MR-CISD calculations using MRCC do NOT agree with the results of a similar calculation obtained using another program (gamess-us). For the example I used before (h2o), the MRCC solutions in a1 and b1 symmetry agree well with those obtained with gamess-us. However, for the b2 and a2 symmetries, there are disagreements between MRCC and gamess-us.
Because I am calculating cationic states, could it be that MRCC also finds quadruplet states?

Kind regards,
Evgeniy

PS: Incidentally, the ccmaxit option does not seem to work, at least in the case of these calculations. I mean it is read in, but the number of CI iterations remains unchanged, as by default (50).
 
Last edit: 1 year 9 months ago by EvGen.

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  • kallay
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1 year 9 months ago #1330 by kallay
Replied by kallay on topic Problems with MR-CISD: some results differ from same calc. done using other prog
Dear Evgeniy,
Yes, it is possible. We have a determinant-based CI, and one can get states of higher multiplicity, only Sz can be fixed.
Best regards,
Mihaly Kallay

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