Algebraic diagrammatic construction (ADC) schemes represent a family of ab initio methods
for the calculation of excited electronic states and electron-detached and-attached states. All …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

We present the atomistica. online, a web application for generating input files for the ORCA
molecular modelling package. atomistica. online is entirely made with the Anvil platform …

We present novel developments for the highly efficient evaluation of complex linear
response functions of a multiconfigurational self-consistent field (MCSCF) wave function as …

We present MultiPsi, an open‐source MCSCF program for the calculation of ground and
excited states properties of strongly correlated systems. The program currently implements a …

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 …

To avoid the scaling of the number of qubits with the size of the basis set, one can divide the
molecular space into active and inactive regions, which is also known as complete active …

ADC‐connect (adcc) is a hybrid python/C++ module for performing excited state calculations
based on the algebraic‐diagrammatic construction scheme for the polarization propagator …

Parallel and multiprocessing algorithms break down significant numerical problems into
smaller subtasks, reducing the total computing time on multiprocessor and multicore …