Methods for Describing Open-Shell Systems: Following the Trail of Rosa Caballol's Research

摘要

On the occasion of the celebration of Prof. Rosa Caballol's 65's birthday, a symposium was organized by the Quantum Chemistry Group of the Universitat Rovira i Virgili (Tarragona, Spain) under the title "Theoretical Chemistry in Spain told by women." The symposium gave a representative illustration of the research in theoretical chemistry in Spain, which is not only very diverse, but also in many areas at the forefront of the field. In this article, we summarize the contributions made by Rosa Caballol and coworkers. Emphasis lies on the developments of wave function based methods to accurately describe electron correlation effects in systems with unpaired electrons. Besides discussing some illustrative applications, we will also explore the limits of the existing methods and outline the perspectives of how one can possibly overcome them.