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  • the output of build.mrcc
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Is there any limitation for active space in multi-reference coupled-cluster?

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1 week 2 days ago - 1 week 2 days ago #980 by cwang
In the manual of PSI4, www.psicode.org/psi4manual/1.2/psimrcc.html
it is mentioned

"The current version of the code is limited to reference active spaces in which all determinants are connected to each other by no more than two excitations.
...
If the user specifies active spaces that do not fit these limitations, then the code will still run, but some relevant determinants will be missing, and the answer obtained will be an approximation to the true Mk-MRCC procedure."

I am wondering is there any similar limitation in MRCC, and/or some terms will be missing once include general active space? Is this method internal contracted?
Last edit: 1 week 2 days ago by cwang.

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1 week 1 day ago #981 by kallay
No, there is no such limitation in mrcc.

Best regards,
Mihaly Kallay

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