FNO-CCSD(T)

The FNO-CCSD(T)  approach implemented  in MRCC (J. Chem. Theory Comput. 2021, 17, 2, 860–878) looks very tempting. Is there a date set when this approach will become available in MRCC? One more thing: Do you have plans for an open shell version of LNO-CCSD(T)?

Thanks alot for the good work!

Best regards

Peter

Dear Peter,

thank you very much for the interest and kind feedback!
The FNO-CCSD(T) methods (both closed- and open-shell) will be available in the next release soon, hopefully at most in a few month.
The open-shell LNO-CCSD(T) method will not yet be part of the next public release unfortunately, we have a development version which needs more performance optimization and testing. Let me know via e-mail if you would need open-shell LNO-CCSD(T) results urgently.

Best regards,
Peter