property calculation via Dirac interface

Dear MRCC experts

I would like to know if mrcc can do property calculation for a general operator via Dirac interface. I tried a calculation. The output seemingly showed that mrcc did not calculate the property as I asked for. Is it true or did I do anything wrong? I attached my dirac and mrcc output, thank you very much!

Best regards,

Yanmei

Dear Yanmei,
I am not so familiar with the specification of properties in the Dirac input, but the property integrals read by mrcc seem to be dipole length integrals.
Mrcc seems to function correctly. It reads the property integrals from the MDPROP file and calculates the property, the dipole moment, which is zero for an atom.

Dear Prof. Kallay,
Thank you. By print out MO mtx elements, I find the print out always start with X,Y,Z DIPLEN even I have no demand, then followed by those for my defined operator. In this cases, MRCC will read only X,Y,Z DIPLEN integral data? I attached a file with property integral data printed explicitly. Thank you very much!
Best regards,
Yanmei

Dear Yanmei,
I have checked the code: mrcc expects a label starting with X, Y, or, Z for the property. So your property should be labelled, e.g., 'XHeff_EDM', and then it will hopefully work.

Dear Prof. Kallay,

As your suggestion, we obtained the output for our defined operator, hope we can get interesting results, thank you very much for your help!

Best regards,

Yanmei