Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.

Centre for Computational Chemistry School of Chemistry University of Bristol Bristol BS8 1TS United Kingdom

CNRS ICR Aix Marseille University 13397 Marseille France

CNRS Institut de Chimie Physique UMR 8000 Université Paris Saclay 91405 Orsay France

CNRS Institut des Nanosciences de Paris Sorbonne Université 75005 Paris France

CNRS Institut des Sciences Moléculaires d'Orsay Université Paris Saclay 91405 Orsay France

Departamento de Ciencia y Tecnologia Universidad Nacional de Quilmes CONICET B1876BXD Bernal Argentina

Departamento de Química Física Universidad de Salamanca Salamanca 37008 Spain

Departamento de Química Módulo 13 Universidad Autónoma de Madrid Cantoblanco 28049 Madrid Spain

Department of Chemistry and Biochemistry University of California Merced California 95343 United States

Department of Chemistry and Industrial Chemistry University of Pisa via Moruzzi 13 56124 Pisa Italy

Department of Chemistry Indian Institute of Technology Bombay Mumbai 400076 India

Department of Chemistry New York University New York New York 10003 United States

Department of Chemistry Ulsan National Institute of Science and Technology Ulsan 44919 South Korea

Department of Chemistry University College London 20 Gordon St WC1H 0AJ London United Kingdom

Department of Industrial Chemistry University of Bologna via Gobetti 85 Bologna 40126 Italy

Department of Physical Chemistry Rudjer Bošković Institute Bijenička cesta 54 10000 Zagreb Croatia

Department of Physical Chemistry University of Chemistry and Technology Technická 5 16628 Prague Czech Republic

Department of Physics Rutgers University Newark New Jersey 07102 United States

Department of Physics University of Hamburg Luruper Chaussee 149 22761 Hamburg Germany

Faculty of Chemistry University of Warsaw Pasteura 1 Warsaw 00 927 Poland

Groupe de Spectrométrie Moléculaire et Atmosphérique GSMA UMR CNRS 7331 Université de Reims Champagne Ardenne U F R Sciences Exactes et Naturelles Moulin de la Housse B P 1039 51687 Reims Cedex 2 France

Hamburg Center for Ultrafast Imaging Universität Hamburg and Max Planck Institute for the Structure and Dynamics of Matter 22761 Hamburg Germany

Institut Universitaire de France 75231 Paris France

Institute of Theoretical and Computational Chemistry Heinrich Heine Universität Düsseldorf Universitätstraße 1 40225 Düsseldorf Germany

Institute of Theoretical Chemistry Faculty of Chemistry University of Vienna Währinger Str 17 1090 Vienna Austria

Institute of Theoretical Chemistry Faculty of Chemistry University of Vienna Währinger Str 17 A 1090 Vienna Austria

Italian Institute of Technology Via Enrico Melen 83 Genoa 16153 Italy

Laboratoire de Spectroscopie Atomique Moléculaire et Applications University of Tunis El Manar 1060 Tunis Tunisia

Laboratory of Theoretical Physical Chemistry Institut des Sciences et Ingénierie Chimiques Ecole Polytechnique Fédérale de Lausanne CH 1015 Lausanne Switzerland

MICS CentraleSupélec Paris Saclay University Gif sur Yvette 91190 France

MOE Key Laboratory of Environmental Theoretical Chemistry School of Environment South China Normal University Guangzhou 510006 China

Physical and Theoretical Chemistry Laboratory Department of Chemistry University of Oxford South Parks Road OX1 3QZ Oxford United Kingdom

School of Chemistry University of Nottingham Nottingham NG72RD United Kingdom

School of Chemistry University of Sydney Sydney NSW 2006 Australia

SCNU Environmental Research Institute Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety Guangzhou 510631 China

Simons Center for Computational Physical Chemistry at New York University New York New York 10003 United States

Theoretical Division and Center for Integrated Nanotechnologies Los Alamos National Laboratory Los Alamos New Mexico 87545 United States

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