MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: AB INITIO CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES

[Structure and Bonding] Principles and A

[Structure and Bonding] Principles and Applications of Density Functional Theory in Inorganic Chemistry II Volume 113 || Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods

✍ Kaltsoyannis, N.; McGrady, J.E. 📂 Article 📅 2004 🏛 Springer Berlin Heidelberg 🌐 English ⚖ 607 KB

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably