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Is there any limitation for active space in multi-reference coupled-cluster?

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4 years 3 months ago - 4 years 3 months ago #980 by cwang
Is there any limitation for active space in multi-reference coupled-cluster? was created 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: 4 years 3 months ago by cwang.

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  • kallay
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  • Mihaly Kallay
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4 years 3 months ago #981 by kallay
Replied by kallay on topic Is there any limitation for active space in multi-reference coupled-cluster?
No, there is no such limitation in mrcc.
Best regards,
Mihaly Kallay

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