Relaxed spinorbital density matrix / natural orbitals from TCE engine

3:52:27 AM PDT - Thu, Jun 9th 2011
Hi nwchem gurus, We are trying to get access to the above density matrix, for an open shell system, using the TCE engine. We've succeeded in calculating the dipole moment and solving the Lamda equations ... so the information is there ... How do we print the density matrix out? We need to read it into another program and analyse it ... cheers, --dylan

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

9:12:56 PM PDT - Mon, Jun 13th 2011
Huh? Just checking ...
Dear Karol, We are somewhat puzzled by your answer ... As far as we can see, we have calculated the MP2 dipole moment (since it was different from the HF one printed just above) ... but to calculated this dipole moment you need to have the relaxed density matrix, no? Is it not just a case of printing out the matrix, or are we missing something? Can we help? We would really like this ... and as you have the dipole moment we can check it, too ... best, --dylan