Orbital Optimized MPn TPDM and OPDM

1

Hi everyone,

It is posible to print the OPDM and TPDM from a orbital optimized MPn ?

I am greatly interested in doing QTAIM/Interacting Quantum Atoms for which I need the one and two particle density matrix, I try to locate it in the source code, but I am not sure if they are the correct OPDM and TPDM, someone knows about it ?

Thanks in advance.

2

Looks like a set print 4 should print it out under the heading for DF-OCC. I dont see an obvious way for conventional without modifying some of the code. Perhaps @bozkaya could help out.

3

Thanks for the info, I tried the set print 4 order, but I am not still sure.

I will try to contact @bozkaya, in order to clarify it.

Best regards,
Jose Luis