This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

In this review, we discuss the recent progress in developing geminal-based theories for
challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized …

In this work, we propose a quantum unitary downfolding formalism based on the driven
similarity renormalization group (QDSRG) that may be combined with quantum algorithms …

An open‐source software library for wavefunction analysis, libwfa, provides a
comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring …

We present a large dataset of highly accurate two-photon transition strengths (δTPA)
determined for standard small molecules. Our reference values have been calculated using …

Internal conversion (IC) between the two lowest singlet excited states, 11 B u+ and 21 A g–,
of s-trans-butadiene and s-trans-hexatriene is investigated using a series of single-and multi …

The pair coupled cluster doubles (pCCD) ansatz represents an inexpensive but accurate
single-reference method to describe multi-reference problems. By construction, pCCD …

The ionization potential (IP) is an important parameter providing essential insights into the
reactivity of chemical systems. IPs are also crucial for designing, optimizing, and …

X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment
around the atoms probed, provide significant insights into the electronic structures of …

Molecules cooled to ultracold temperatures are desirable for applications in fundamental
physics and quantum information science. However, cooling polyatomic molecules with …