Saving natural orbitals into MOLDEN

Dear developers,

I have three questions about MRCC:

(1) Is there any option used to save coefficients of natural orbitals and corresponding occupation numbers into MOLDEN file? I cannot find related options in the manual.

(2) If (1) has not been implemented, can MRCC directly output natural orbitals information to output file?

(3) I notices that CCDENSITIES records 2RDM and 1RDM, are the matrices constructed with respect to orthogonalized basis functions? Since I noticed that sum of all diagonal terms of 1RDM exactly equals to expected number of electrons.

PS: The feature of saving natural orbitals into MOLDEN file is important to me, because I intend to perform wavefunctions analysis at high-order CC density.

Thank you!

1) Unfortunately this is not implemented.
2) It is also not implemented.
3) Yes, you can find the unrelaxed 1RDM in the CCDENSITIES file. It is in the MO basis. The easiest way to get natural orbitals is to diagonalize it.

Thank you for your reply, I have successfully written a code to convert 1RDM produced by MRCC to NOs.