I’m a recent user of the SIESTA code and I would like to ask for some help. I’m trying to perform some QM/MM simulations on a system containing an Fe 2+ ion.
I would like to know if there is some option, even in SIESTA or in ATOM, to specify the electronic spin state for Fe 2+ (high spin or low spin).
Probably I’m trying to use the SIESTA code for something that it is not intended to be used for. Using ATOM i managed to prepare pseudopotentials for Fe in its GS and even for Fe 2+ (just for testing purpouses). Nevertheless, I did not managed to find any way to describe Fe 2+ of low and high spin. Is there any way to do that in SIESTA? Maybe in the PAO.basis block?
Any help/idea will be appreciated, thank you