This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

We report the strongly correlated, electrical transport, magnetic, and thermoelectric properties of a series of Fe, Mn, and Cu doped Ca 3 Co 4 O 9 . The results indicate that Fe/Mn substitutes for Co in CoO 2 layers whereas Cu substitutes for Co in Ca 2 CoO 3 layers. Because of the different doping sites, the electronic correlations increase remarkably in Fe and Mn doped series while remaining unchanged in Cu doped series. Correspondingly, the transport mechanism, magnetic properties, and some characteristic parameters along with transition temperatures all exhibit two distinct evolutions for Fe/Mn doping and Cu doping. The thermoelectric characteristics are improved in each series. Nevertheless, the improvement of thermoelectric performance is most significant in Fe doped samples due to the unexpected changes in thermopower and resistivity. The unusual thermopower behavior can be well described by the variations of electronic correlation. Possible approaches for further improvement of the thermoelectric performance in Ca 3 Co 4 O 9 and other relevant strongly correlated systems are also proposed at the end.

Perovskite YFe0.5Cr0.5O3 exhibits magnetization reversal at low applied fields due to the competition between the single ion magnetic anisotropy and the antisymmetric Dzyaloshinsky–Moriya interaction. Below a compensation temperature (Tcomp), a tunable bipolar switching of magnetization is demonstrated by changing the magnitude of the field while keeping it in the same direction. The present compound also displays both normal and inverse magnetocaloric effects above and below 260 K, respectively. These phenomena coexisting in a single magnetic system can be tuned in a predictable manner and have potential applications in electromagnetic devices.