Code generation in ORCA: progress, efficiency and tight integration-Reference-Cited by-同舟云学术

Code generation in ORCA: progress, efficiency and tight integration

Published:2024 Issue:21 Volume:26 Page:15205-15220
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lechner Marvin H.¹^ORCID,Papadopoulos Anastasios¹^ORCID,Sivalingam Kantharuban¹^ORCID,Auer Alexander A.¹^ORCID,Koslowski Axel¹,Becker Ute¹^ORCID,Wennmohs Frank¹,Neese Frank¹^ORCID

Affiliation:

1. Department of Molecular Theory and Spectroscopy, Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

Abstract

An improved version of ORCA's automated generator environment is presented, which is capable of producing well-performing code for highly complex methods, such as multireference coupled-cluster and analytic nuclear gradients for correlation methods.

Funder

Studienstiftung des Deutschen Volkes

Fonds der Chemischen Industrie

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00444B

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