Relaxed spinorbital density matrix / natural orbitals from TCE engine


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  • Guest -
3:15:37 AM PDT - Fri, Jun 10th 2011
CC density matrix
Hi Dylan ,
CC density matrix is not available in the current version of NWCHEM. We have a pilot version of the code for CC density matrix calculations but it was tested for the closed shell systems only. Once we make sure it works in the open shell case we will make it available in the development version.

Best,
Karol