How many and which spin multiplicities we should choose for optimization the adsorption of O2 gas with metal complexes?

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How to analyze a particular region of my simulation box in GROMACS?

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Kyle A. Grice

Hi,

I would consider both the triplet and singlet forms of oxygen. Oxygen is a triplet in its ground state, but bound to metals it can form the singlet form (or even accept an electron or two to be the superoxide or peroxide ions). The multiplicity depends on the cluster as well. You can go based off of known data on those compounds. Are you including capping ligands too or is the metal cluster "naked"?

Kyle

Sara Ahmadi

Dear Kyle

I am so thankful for your answer. actually, I have a naked metal cluster. it is an Mg cluster and I do the calculation for the complex(cluster+ O2) not only for O2.