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 …

This short update provides an overview of the capabilities that have been added to the
ORCA electronic structure package (version 4.0) since publication of the first article in 2012 …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

This is a companion to: Sparse maps—A systematic infrastructure for reduced-scaling
electronic structure methods. I. An efficient and simple linear scaling local MP2 method that …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

Coupled cluster theory is a general and systematic electronic structure method, but in
particular the highly accurate “gold standard” coupled cluster singles, doubles and …

In this study we examine the accuracy of domain-based local pair natural orbital coupled
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …

The computed fluoride ion affinity (FIA) is a valuable descriptor to assess the Lewis acidity of
a compound. Despite its widespread use, the varying accuracy of applied computational …

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …