I need a basis set coupled with DFT method that will produce a sound result to study halides(I,Br,Cl,F) with ammonia.
Thanks.
This is somewhat tricky as iodine is much more demanding in terms of basis set than the lighter halogens (due to relativistic effects). There's also a question of the level of accuracy you need for your application. I would personally use aug-cc-pVTZ for F, Cl and Br, and aug-cc-pVTZ-PP for I. You could also investigate aug-cc-pV(T+d)Z for Cl.
If you want something with a lower computational cost, you could look at LANL08 for I.
This is somewhat tricky as iodine is much more demanding in terms of basis set than the lighter halogens (due to relativistic effects). There's also a question of the level of accuracy you need for your application. I would personally use aug-cc-pVTZ for F, Cl and Br, and aug-cc-pVTZ-PP for I. You could also investigate aug-cc-pV(T+d)Z for Cl.
If you want something with a lower computational cost, you could look at LANL08 for I.
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