× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

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

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.

Please Log in or Create an account to join the conversation.

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

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

Time to create page: 0.016 seconds
Powered by Kunena Forum