[DFTB-Plus-User] mixing slater-Koster parameters

[toufik esssakhri]

Dear all,


In a recent paper (ACS Nano 2021, 15, 2, 2994–3003), I notice that it’s possible to mix different

Slater-Koster parameters. I think one should be careful with Slater-Koster parameter use. Such

combination (as presented in SI material) is unusual. tiorg is extension of mio set, however, they

mixed it with 3ob set.

Could someone give an explanation and how is it possible to mix different Slater-Koster set?


Best regards,

Toufik

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