NWChem: Past, present, and future.

E, Aprà; EJ, Bylaska; Jong WA, de; N, Govind; K, Kowalski; TP, Straatsma; M, Valiev; Dam HJJ, van; Y, Alexeev; J, Anchell; V, Anisimov; FW, Aquino; R, Atta-Fynn; J, Autschbach; NP, Bauman; JC, Becca; DE, Bernholdt; K, Bhaskaran-Nair; S, Bogatko; P, Borowski; J, Boschen; J, Brabec; A, Bruner; E, Cauët; Y, Chen; GN, Chuev; CJ, Cramer; J, Daily; MJO, Deegan; TH Jr, Dunning; M, Dupuis; KG, Dyall; GI, Fann; SA, Fischer; A, Fonari; H, Früchtl; L, Gagliardi; J, Garza; N, Gawande; S, Ghosh; K, Glaesemann; AW, Götz; J, Hammond; V, Helms; ED, Hermes; K, Hirao; S, Hirata; M, Jacquelin; L, Jensen; BG, Johnson; H, Jónsson; RA, Kendall; M, Klemm; R, Kobayashi; V, Konkov; S, Krishnamoorthy; M, Krishnan; Z, Lin; RD, Lins; RJ, Littlefield; AJ, Logsdail; K, Lopata; W, Ma; AV, Marenich; Del Campo J, Martin; D, Mejia-Rodriguez; JE, Moore; JM, Mullin; T, Nakajima; DR, Nascimento; JA, Nichols; PJ, Nichols; J, Nieplocha; A, Otero-de-la-Roza; B, Palmer; A, Panyala; T, Pirojsirikul; B, Peng; R, Peverati; J, Pittner; L, Pollack; RM, Richard; P, Sadayappan; GC, Schatz; WA, Shelton; DW, Silverstein; DMA, Smith; TA, Soares; D, Song; M, Swart; HL, Taylor; GS, Thomas; V, Tipparaju; DG, Truhlar; K, Tsemekhman; Voorhis T, Van; Á, Vázquez-Mayagoitia; P, Verma; O, Villa; A, Vishnu; KD, Vogiatzis; D, Wang; JH, Weare; MJ, Williamson; TL, Windus; K, Woliński; AT, Wong; Q, Wu; C, Yang; Q, Yu; M, Zacharias; Z, Zhang; Y, Zhao; RJ, Harrison

doi:10.1063/5.0004997

Public

NWChem: Past, present, and future.

Shared by NobleBlocks on May 1, 2020 • 12:00 AM UTC

Authors:

Aprà E

Bylaska EJ

de Jong WA

Abstract

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...

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