mkccsd geometry optimization


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Gets Around
Quote:Karol Feb 13th 3:30 am
MRCC formalisms have been designed for single point calculations only.

Best,
Karol

It is not true. One can optimize geometry, saddle point and calculate frequencies with MRCC formalisms by using finite differences.
In this case I think MRCC iteration is unstable "Eigenvectors swaps", so you shell use another set of references orbitals (not cas 2 2).