What is the best density functional/basis set for lanthanides??

14 June 2019 0 4K Report

Hello fellow researchers,

How to tackle the bonding properties of complexes with lanthanide metals?

What are the best density functionals and basis sets can be used to describe the energetics and bonding properties in these complexes?

Are casscf/caspt2 calculations helpful?

Any lead in this topic will be helpful?

Thank in advance.

Ranajit

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