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 …

The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …

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 …

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 …

ORCA is a general‐purpose quantum chemistry program package that features virtually all
modern electronic structure methods (density functional theory, many‐body perturbation and …

An efficient and near linear scaling pair natural orbital based local coupled cluster method | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …

The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

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 …

In this work, the extension of the previously developed domain based local pair-natural
orbital (DLPNO) based singles-and doubles coupled cluster (DLPNO-CCSD) method to …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …