I would like to use the Non Hartree-Fock Orbital method (e.g. DFT) and I also would like to investigate the natural orbital occupation number (NOON) in this case.
Take a glance on FNO, it seems like it assumes Brillouin condition. However as I know, DFT type orbital doesn’t satisfy the Brillouin condition in general. Therefore, I would like to make sure:
Is it valid (or Is there a way) to use FNO with DFT reference orbital?
Below is my script:
(I use CCMAN because it would print out NOON)
(or Could Q-Chem print out 1-RDM such that I can obtain NOON by myself?)
$rem METHOD BLYP BASIS cc-pVTZ $end @@@ $rem SCF_GUESS read MAX_SCF_CYCLES 0 BASIS cc-pVTZ METHOD CCSD(T) N_FROZEN_CORE 0 CC_FNO_THRESH 9900 CC_FNO_USEPOP 1 CCMAN2 FALSE $end
Thanks in advance.