I am working on a dimer where I want to make an excimer. Here, I like to excite one part, keeping the other in the ground state. How do you do that, and with which software? Preferably in Gaussian or Orca or Molpro. Please provide the input with an example.
Does this blog entry help you?
https://joaquinbarroso.com/2021/01/26/geometry-optimizations-for-excited-states/
In Molpro you can use Multi-layer embedding. Details and examples could be found in the Molpro manual, but the idea is that first you obtain a low-cost solution, e.g. with Hartree-Fock, then select a region (by selecting atoms) and then perform the calculation for just this region with a high-cost method. In your case you can select some method calculating excited states, like CASSCF, TD-DFT, or EOM-CCSD
Using gaussian, i think you could use The ONIOM methodology to calculate it.
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