P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …

Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …

Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

Even when starting with very poor initial guess, the iterative configuration interaction (iCI)
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …

We report cutting edge performance results on a single node hybrid CPU-multi-GPU
implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) …