I did TD-DFT calculation of a dimer containing radical anion. Here, charge=-1 and multiplicity=2 in the Gaussian input file. After TD-DFT of that dimer containing two different molecules (let's say A-B), the free radical is positioning on a particular molecule of the dimer(let's say A), but experimentally the free radical should be positioned on another molecule of the dimer(let's say B). So, I want to fix the free radical position on the particular molecule of the dimer(let's say B) before doing TD-DFT. Note that, the two molecules are arranged due to π-π interaction.
Any suggestions, please.
Daniel Reta
You could try to use the fragment method in Gaussian ( https://gaussian.com/afc/ ) and specify the spin multiplicity for each of the fragments.
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