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Computational chemistry is no longer seen as just an academic exercise. Researchers in academia and industry are now aware of the benefits associated with theoretical predictions of molecules. However, there is a skills-gap associated with teaching/learning the basics and the applications of computational chemistry. Herein, we describe the development and utilization of several quantum chemical exercises for educational purposes. 

Magnetochiral dichroism (MChD), a fascinating manifestation of the light-matter interaction characteristic for chiral systems under magnetic fields, has become a well-established optical phenomenon reported for many different materials. However, its interpretation remains essentially phenomenological and qualitative, because the existing microscopic theory has not been quantitatively confirmed by confronting calculations based on this theory with experimental data. Here, we report the experimental low-temperature MChD spectra of two archetypal chiral paramagnetic crystals taken as model systems, tris(1,2-diaminoethane)nickel(II) and cobalt(II) nitrate, for light propagating parallel or perpendicular to the c axis of the crystals, and the calculation of the MChD spectra for the Ni(II) derivative by state-of-the-art quantum chemical calculations. By incorporating vibronic coupling, we find good agreement between experiment and theory, which opens the way for MChD to develop into a powerful chiral spectroscopic tool and provide fundamental insights for the chemical design of new magnetochiral materials for technological applications. 

In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via interfaces with other packages. These community developments span a wide range of topics in computational chemistry, and are presented in thematic sections associated with electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report represents a useful summary of these developments, and it offers a solid overview of the chemical phenomena and processes that OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.