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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TURBOMOLE is a highly optimized software suite for largescale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light− matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE's functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches. Select features under development are reviewed to illustrate the continuous growth of the program suite, including nuclear electronic orbital methods, Hartree−Fock-based adiabatic connection models, simplified time-dependent density functional theory, relativistic effects and magnetic properties, and multiscale modeling of optical properties.

We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronically excited states are discussed. For selected cases, the approach is compared with coupled-cluster linear response results as well as time-dependent density functional theory. The extension of the theory to include the effect of spin−orbit coupling is presented and illustrated by calculations of X-ray CD spectra at the L-edge.

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Calculations of first-order response wave functions in the X-ray regime often diverge within correlated frameworks such as equation-of-motion coupled-cluster singles and doubles (EOM-CCSD), a consequence of the coupling with the valence ionization continuum. Here, we extend our strategy of introducing a hierarchy of approximations to the EOM-EE-CCSD resolvent (or, inversely, the model Hamiltonian) involved in the response equations for the calculation of X-ray two-photon absorption (X2PA) cross sections. We exploit the frozen-core core–valence separation (fc-CVS) scheme to first decouple the core and valence Fock spaces, followed by a separate approximate treatment of the valence resolvent. We demonstrate the robust convergence of X-ray response calculations within this framework and compare X2PA spectra of small benchmark molecules with the previously reported density functional theory results.

We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum...

Calculations of first-order response wave functions in the X-ray regime often diverge within correlated frameworks such as equation-of-motion coupled-cluster singles and doubles (EOM-CCSD), a consequence of the coupling with the valence ionization continuum. Here, we extend our strategy of introducing a hierarchy of approximations to the EOM-EE-CCSD resolvent (or, inversely, the model Hamiltonian) involved in the response equations for the calculation of X-ray two-photon absorption (X2PA) cross sections. We exploit the frozen--core core--valence--separation (fc-CVS) scheme to first decouple the core and valence Fock spaces, followed by a separate approximate treatment of the valence resolvent. We demonstrate the robust convergence of X-ray response calculations within this framework and compare X2PA spectra of small benchmark molecules with the previously reported density functional theory results.