I'm trying to make Natural Transition Orbitals (NTOs) of some molecules in Turbomole; however, it appears that a lot of the resulting files are undocumented in the Turbomole manual (same with the workflow).
Currently I'm doing it as follows:
1. Run an RIDFT calculation using X2C on
2. Run an ESCF calculation with X2C on
3. Use the "proper" program to generate the NTOs (proper -> mos -> dftnto -> choice of excitation -> choice of NTO definition)
4. Adding "$pointval nto 1-6 fmt=cub" to the control file and running "ridft -proper"
Now, three issues I have is that first off, the resulting NTO files are labelled in an interesting fashion that I can't understand. For example, the hole for the first NTO (nto_occ*) output the following files:
nto_occ_1_x_d.cub
nto_occ_1_x_4.cub
nto_occ_1_x_3.cub
nto_occ_1_x_2.cub
nto_occ_1_x_1.cub
I believe from the manual where they outline how X2C mos are output these are:
*_1 = Real part of the alpha spinor
*_2 = Imaginary part of the alpha spinor
*_3 = Real part of the beta spinor
*_4 = Imaginary part of the beta spinor
*_d = Total Density
Secondly, the NTO definitions aren't elaborated on in the documentation, so I don't really understand the intricacies of them:
renormalized excitation part (XX) (1)
excitation + deexcitation part (X+Y)(X+Y) (2)
renormalized deexcitation part (YY) (3)
excitation + deexcitation part (XX)+(YY) (4)
Thirdly, I don't understand why options (3) and (4) of the NTO definitions only exists when I do X2C calculations (when I did a closed shell calculation without X2C I only see options (1) and (2)).
