Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

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 …

In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …

Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …

Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

Enzymes of the radical S-adenosyl-l-methionine (radical SAM, RS) superfamily, the largest
in nature, catalyze remarkably diverse reactions initiated by H-atom abstraction. Glycyl …

Reaction barriers are a crucial ingredient for first principles based computational retro-
synthesis efforts as well as for comprehensive reactivity assessments throughout chemical …