I am interested in using NTOs of response transition density matrices method to gain insight into TPA in FPs chromophores as well as other molecular systems. In the original work, the largest model utilized is p-nitroaniline.
Could you give an idea about the upper limit of molecular system size that can be investigated with NTOs analysis? How does the computations time scale with the number of final excited states considered?
Let’s say that I have 16-24 processors available on one node and up to 120 GB of memory but I would really prefer to use up to 55 GB.
Also, unrelated to the topic, but do you plan to include analogous NTOs analysis with TDDFT? As far as I can see, it is available in combination with EOM-CCSD method only.