NWChem: Past, present, and future

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…

• NS
  National Science Foundation

  Awards: 1746186, 1855470, CHE-1855470, NA0003525, CHE-1746186, DE-AC05-00OR22725, DE-AC05-76RL01830, DE-AC02-05CH11231, 76RL01830, DE-NA0003525
• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, DE-SC0002139, AC05-00OR22725, 0000232253, DE-NA0003525, Contract No. DE-AC02-05CH11231, 76RL01830, AC05-76RL01830, Contract No. DE-AC05-00OR22725, 05CH11231, No. DE-AC05-76RL01830, DE-SC0017868, DE-SC0012462, NA0003525, -NA0003525, . DE-AC05-00OR22725, DE-AC05-76RL01830, No. DE-AC02-05CH11231, AC02-05CH11231, DE-AC02, No. DE-AC05-00OR22725, DE-AC05-76RL1830, DE-SC0001136, DE-AC02-05CH11231, DE-SC0012702, DE-AC05, 00OR22725, DE-AC02-
• B
  Battelle

  Awards: DE-NA0003525, AC05-76RL01830, DE-AC05, DE-AC05-76RL01830, DE-AC05-00OR22725
• UO
  University of Minnesota
• U
  UT-Battelle

  Awards: DE-AC05-, No. DE-AC05-00OR22725, AC05-00OR22725
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231, Contract No. DE-AC02-05CH11231, DE-AC05-00OR22725
• NN
  National Natural Science Foundation of China

  Awards: DE-AC05-00OR22725, 11574284, 11774324, DE-AC02-05CH11231, DE-AC05-76RL01830
• CN
  Consejo Nacional de Ciencia y Tecnología

  Awards: FC-2016, FC-2016/2412, 2016/2412
• S
  Samsung
• OO
  Office of Science

  Awards: DE-AC05-00OR22725, No. DE-AC05-00OR22725, DE-SC0001136, DE-SC0012462, DE-NA0003525, DE-SC0017868, AC02-05CH11231, -AC02-05CH11231, DE-SC0012702, DE-AC02, DE-AC05-76RL01830, No. DE-AC02-05CH11231, Contract No. DE-AC02-05CH11231, AC05-00OR22725
• NN
  National Nuclear Security Administration

  Awards: AC02-05CH11231, DE-AC02-05CH11231, DE-AC05-00OR22725, DE-AC05-76RL1830, DE-NA0003525, NA0003525, DE-AC05-76RL01830
• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/K038419/1, EP/K038419, DE-AC05-76RL01830, DE-AC02-05CH11231, EP/I030662/1, EP/I030662/1, EP/K038419/1, EP/I030662
• OO
  Office of Naval Research

  Awards: DE-AC02-05CH11231, DE-AC05-00OR22725
• DO
  Division of Chemistry

  Awards: DE-AC02-05CH11231, CHE-1746186, CHE-1855470
• BE
  Basic Energy Sciences

  Awards: DE-SC0002139, DE-AC02, DE-AC05-76RL01830, DE-AC05-00OR22725, AC02-05CH11231, AC05-00OR22725, SC0001136, DE-NA0003525, DE-SC0012462, Contract No. DE-AC02-05CH11231, DE-AC02-05CH11231, DE-AC05-76RL1830, No. DE-AC02-05CH11231, DE-SC0017868, DE-SC0001136, DE-SC0012702, 0000232253, -AC02-05CH11231
• AS
  Advanced Scientific Computing Research

  Awards: DE-AC02-05CH11231, DE-AC05-76RL01830, DE-NA0003525, DE-AC05-00OR22725, Contract No. DE-AC02-05CH11231
• BA
  Biological and Environmental Research

  Awards: 05CH11231, No. DE-AC02-05CH11231, DE-AC05-00OR22725, AC05-76RL01830, 00OR22725, Contract No. DE-AC02-05CH11231, 76RL01830, DE-AC05-76RL01830, DE-AC02-05CH11231, AC02-05CH11231
• UN
  U.S. Naval Research Laboratory
• OR
  Oak Ridge National Laboratory

  Awards: DE-NA0003525, AC05-00OR22725, DE-AC02-05CH11231, Contract No. DE-AC05-00OR22725
• SN
  Sandia National Laboratories

  Awards: DE-AC02-05CH11231, NA0003525, No. DE-NA0003525, DE-NA0003525
• PN
  Pacific Northwest National Laboratory

  Awards: DE-AC05-76RL01830, 76RL01830, DE-AC02-05CH11231, DE-AC05-00OR22725