Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

Acrobatiq Pittsburgh Pennsylvania 15206 USA

Aggeu Magalhaes Institute Oswaldo Cruz Foundation Recife Brazil

AMD Santa Clara California 95054 USA

Ames Laboratory Ames Iowa 50011 USA

ANU Supercomputer Facility Australian National University Canberra Australia

Argonne Leadership Computing Facility Argonne National Laboratory Argonne Illinois 60439 USA

Brookhaven National Laboratory Upton New York 11973 USA

Cain Department of Chemical Engineering Louisiana State University Baton Rouge Louisiana 70803 USA

Cardiff Catalysis Institute School of Chemistry Cardiff University Cardiff Wales CF10 3AT United Kingdom

CD adapco Siemens Melville New York 11747 USA

Center for Bioinformatics Saarland University D 66041 Saarbrücken Germany

Chemistry Division U S Naval Research Laboratory Washington DC 20375 USA

Chemistry Program Florida Institute of Technology Melbourne Florida 32901 USA

College of Physics and Electronics Shandong Normal University Jinan Shandong 250014 China

Combustion Research Facility Sandia National Laboratories Livermore California 94551 USA

Computational Molecular Science Research Team RIKEN Center for Computational Science Kobe Hyogo 650 0047 Japan

Cray Inc Bloomington Minnesota 55425 USA

DCI Solutions Aberdeen Proving Ground Maryland 21005 USA

Departamento de Física y Química Teórica Facultad de Química Universidad Nacional Autónoma de México México City Mexico

Departamento de Química División de Ciencias Básicas e Ingeniería Universidad Autónoma Metropolitana Iztapalapa Col Vicentina Iztapalapa C P 09340 Ciudad de México Mexico

Departamento de Química Física y Analítica Facultad de Química Universidad de Oviedo 33006 Oviedo Spain

Department of Chemistry and Biochemistry University of California San Diego La Jolla California 92093 USA

Department of Chemistry and Physics University of Tennessee at Martin Martin Tennessee 38238 USA

Department of Chemistry Cambridge University Lensfield Road Cambridge CB2 1EW United Kingdom

Department of Chemistry Chemical Theory Center and Supercomputing Institute University of Minnesota Minneapolis Minnesota 5545 USA

Department of Chemistry Chemical Theory Center and Supercomputing Institute University of Minnesota Minneapolis Minnesota 55455 USA

Department of Chemistry Iowa State University Ames Iowa 50011 USA

Department of Chemistry Iowa State University and Ames Laboratory Ames Iowa 50011 USA

Department of Chemistry Louisiana State University Baton Rouge Louisiana 70803 USA

Department of Chemistry Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA

Department of Chemistry Northwestern University Evanston Illinois 60208 USA

Department of Chemistry Prince of Songkla University Hat Yai Songkhla 90112 Thailand

Department of Chemistry The Pennsylvania State University University Park Pennsylvania 16802 USA

Department of Chemistry University at Buffalo State University of New York Buffalo New York 14260 USA

Department of Chemistry University of Illinois at Urbana Champaign Urbana Illinois 61801 USA

Department of Chemistry University of Tennessee Knoxville Tennessee 37996 USA

Department of Chemistry University of Washington Seattle Washington 98195 USA

Department of Physics Technical University of Munich 85748 Garching Germany

Department of Physics The University of Texas at Arlington Arlington Texas 76019 USA

Department of Physics University of Science and Technology of China Hefei China

Dept of Fundamental Chemistry Universidade Federal de Pernambuco Recife Brazil

Dirac Solutions Portland Oregon 97229 USA

EaStCHEM and School of Chemistry University of St Andrews St Andrews KY16 9ST United Kingdom

Facebook Menlo Park California 94025 USA

Faculty of Chemistry Maria Curie Skłodowska University in Lublin 20 031 Lublin Poland

Faculty of Physical Sciences University of Iceland Reykjavík Iceland and Department of Applied Physics Aalto University FI 00076 Aalto Espoo Finland

G Clinical Wellesley Massachusetts 02481 USA

Gympass New York New York 10013 USA

ICREA 08010 Barcelona Spain and Universitat Girona Institut de Química Computacional i Catàlisi Campus Montilivi 17003 Girona Spain

Institute for Advanced Computational Science Stony Brook University Stony Brook New York 11794 USA

Institute of Software Chinese Academy of Sciences Beijing China

Institute of Theoretical and Experimental Biophysics Russian Academy of Science Pushchino Moscow Region 142290 Russia

Intel Corporation Santa Clara California 95054 USA

J Heyrovský Institute of Physical Chemistry Academy of Sciences of the Czech Republic 18223 Prague 8 Czech Republic

J Heyrovský Institute of Physical Chemistry Academy of Sciences of the Czech Republic v v i 18223 Prague 8 Czech Republic

Lawrence Berkeley National Laboratory Berkeley California 94720 USA

Los Alamos National Laboratory Los Alamos New Mexico 87545 USA

National Center for Computational Sciences Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA

Next generation Molecular Theory Unit Advanced Science Institute RIKEN Saitama 351 0198 Japan

NVIDIA Santa Clara California 95051 USA

Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA

Pacific Northwest National Laboratory Richland Washington 99352 USA

QBit Vancouver British Columbia V6E 4B1 Canada

QSimulate Cambridge Massachusetts 02139 USA

Quantum Theory Project Department of Physics University of Florida Gainesville Florida 32611 USA

Qwil San Francisco California 94107 USA

San Diego Supercomputer Center University of California San Diego La Jolla California 92093 USA

School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia 30332 USA

School of Computing University of Utah Salt Lake City Utah 84112 USA

Service de Chimie Quantique et Photophysique Université libre de Bruxelles B 1050 Brussels Belgium

SKAO Jodrell Bank Observatory Macclesfield SK11 9DL United Kingdom

Stanford Research Computing Center Stanford University Stanford California 94305 USA

State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and Engineering Wuhan University of Technology Wuhan 430070 China

StudyPoint Boston Massachusetts 02114 USA

Universal Display Corporation Ewing New Jersey 08618 USA

Washington University St Louis Missouri 63130 USA

Zerene Systems LLC Richland Washington 99354 USA

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