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  • the way mrcc was invoked
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  • the output of build.mrcc
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CC higher than ROHF when using CFOUR interface

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1 year 3 weeks ago #602 by Nike
Dear Experts,

My ROHF is:
-54.389870729086276, but the CC is:
-54.131304933064

This is true whether I use symm=5 (which is the correct symmetry in MRCC), or symm=8 (which is the correct symmetry in CFOUR). I have the symm8 and symm5 output files, and the MRCC_standalone, and CFOUR_standalone files in this folder:

github.com/ndattani/QCBugs/tree/master/Issue2
My GENBAS: github.com/ndattani/AI_ENERGIES/blob/master/GENBAS

MRCC_standalone and CFOUR_standalone agree with each other for CCSDT, so I wonder why CCSDT in MRCC on CFOUR integrals is so high?

I must be messing something up with the refdet and serialno keywords, but I can't quite figure out what it is.

Any help would be much appreciated.

With best wishes!
Nike

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1 year 3 weeks ago #603 by kallay
Dear Nike,
Please consider note 1 for the refdet keyword in the manual. Consequently, the reference determinant can be defined as
refdet=serialno
1
2,3,4

But this is set by default, so you do not need to specify this.

Best regards,
Mihaly Kallay

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1 year 3 weeks ago #604 by Nike
Thank you very much for the fast reply, and I'm sorry that it turned out to be such a trivial issue!
With best wishes!
Nike

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