TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present paper explains the design and philosophy behind PYSCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PYSCF as a development environment. We then summarize the capabilities of PYSCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PYSCF across the domains of quantum chemistry, materials science, machine learning and quantum information science.

Synthesis of 1−3, IR spectroscopy, UV−vis spectroscopy, crystallographic data, magnetic characterization, and DFT calculations (PDF) Data for C 40 H 70 Tb, BC 24 F 20 (CIF) Data for C 40 H 70 Dy (CIF) Data for C 40 H 70 Tb (CIF) ■ AUTHOR INFORMATION

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We present a highly ecient implementation of the electron-nucleus hyperne coupling matrix within one-electron exact two-component (X2C) theory. The complete derivative of the X2C Hamiltonian is formed, i.e. the derivatives of the unitary decoupling transformation are considered. This requires solution of the response and Sylvester equations, consequently increasing the computational costs. Therefore, we apply the diagonal local approximation to the unitary decoupling transformation (DLU). The nite nucleus model is employed for both the scalar potential and the vector potential. Twoelectron picture-change eects are modeled with the (modied) screened-nuclear spin orbit approach. Our implementation is fully integral direct and OpenMP-parallelized.An extensive benchmark study regarding the Hamiltonian, the basis set, and the density functional approximation is carried out for a set of 1217 transition-metal compounds. The error introduced by DLU is negligible and the DLU-X2C Hamiltonian accurately reproduces its four-component fully relativistic parent results. Functionals with a large amount of HartreeFock exchange such as CAM-QTP-02 and ωB97X-D are generally 1 favorable. The pure density functional r 2 SCAN performs remarkably and even outperforms the common hybrid functionals TPSSh and CAM-B3LYP. Fully uncontracted basis sets or contracted quadruple-ζ bases are required for accurate results. The capability of our implementation is demonstrated for [Pt(C 6 Cl 5 ) 4 ] − with more than 4700 primitive basis functions and four rare-earth single molecule magnets: [La(OAr*) 3 ] 1− , [Lu(NR 2 ) 3 ] 1− , [Lu(OAr*) 3 ] 1− , and [TbPc 2 ] − . Here, the spinorbit DLU-X2C Hamiltonian results in an excellent agreement with the experimental ndings of all Pt,