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CCSDT(Q) method not found in some systems

4 years 11 months ago #600 by aannabe
I have been running CCSDT(Q) for some atoms with pseudopotentials. I encountered issues where valence electron number is smaller than 4. Method=CCSDT(Q) will resort to CCSD(T) or Method=CC(3)(4) will not run at all. Is this method simply not implemented in this systems?
I attached the outputs for both, which have the inputs at the beginning of the file. I am using Molpro interface.
Thank you.

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4 years 11 months ago #601 by kallay
Please note that you cannot run a CCSDT(Q) calculation for 3 electrons, and in this case the method is automatically changed to CCSD(T).
The CC(N-1)(N) option is not available with molpro for N<5. You should use CCSD(T) or CCSDT(Q) instead.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: aannabe

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