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.

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This paper describes a new computational method of fully automated anisotropic triangulation of a trimmed parametric surface. Given as input: (1) a domain geometry and (2) a 3 x 3 tensor field that specifies a desired anisotropic node-spacing, this new approach first packs ellipsoids closely in the domain by defining proximity-based interacting forces among the ellipsoids and finding a force-balancing configuration using dynamic simulation. The centers of the ellipsoids are then connected by anisotropic Delaunay triangulation for a complete mesh topology. Since a specified tensor field controls the directions and the lengths of the ellipsoids' principal axes, the method generates a graded anisotropic mesh whose elements conform precisely to the given tensor field.

Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 10(6) all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200,000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.

Silver microcoil is fabricated through a biotemplating process combined with electroless plating. Spiral vessels in Lotus root are employed as a biotemplate because of their left-handed coil structure. The silver microcoil exhibits a solenoidal microcoil showing self-inductance in the level of picohenry, which could be applied for electromagnetic-responsive materials in the high-frequency region such as millimeter waves or terahertz waves.