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 …

Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

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 …

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 …

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 climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

The rational design of molecules with desired properties is a long-standing challenge in
chemistry. Generative neural networks have emerged as a powerful approach to sample …

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 …