416:, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
24:
163:
software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of
237:
theory (CCSD, CCSDT, CCSDTQ, EOMCCSD, EOMCCSDT, EOMCCSDTQ). The Tensor
Contraction Engine, or TCE, provides most of the functionality for the correlated methods, and can be used to develop additional many-body methods using a Python interface. A full list of approximate coupled-cluster methods is
374:
Kendall, Ricky A.; AprĂ , Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin; Nichols, Jeffrey A.; Nieplocha, Jarek; Straatsma, T. P.;
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225:
methods, including MP2 in the resolution of identity approximation (RI-MP2), multiconfigurational self-consistent-field (MCSCF) theory, selected configuration interaction (CI),
266:
AprĂ , E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, H. J. J.; Alexeev, Y.; Anchell, J.; Anisimov, V. (2020-05-14).
412:
Authors and
Contributors listed in version 6.5: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang,
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resources. NWChem has been developed by the
Molecular Sciences Software group of the Theory, Modeling & Simulation program of the
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1366:
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378:; Wong, Adrian T. (2000). "High performance computational chemistry: an overview of NWChem a distributed parallel application".
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Valiev, M.; Bylaska, E.J.; Govind, N.; Kowalski, K.; Straatsma, T.P.; Van Dam, H.J.J.; Wang, D.; Nieplocha, J.; AprĂ , E.;
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517:(official GUI for NWChem), supports input generation, remote submission, analysis, extensive visualization
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453:"Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers"
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337:"NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
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176:(PNNL). The early implementation was funded by the EMSL Construction Project.
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https://nwchemgit.github.io/Developer_Team.html#authors-and-contributors
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NWChem is currently being redesigned and reimplemented for
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List of quantum chemistry and solid-state physics software
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937:List of protein-ligand docking software
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174:Pacific Northwest National Laboratory
37:Pacific Northwest National Laboratory
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268:"NWChem: Past, present, and future"
69:https://github.com/nwchemgit/nwchem
762:List of molecular graphics systems
14:
1597:Computational chemistry software
996:Molecular Operating Environment
897:Molecular Operating Environment
380:Computer Physics Communications
341:Computer Physics Communications
272:The Journal of Chemical Physics
589:Avalon Cheminformatics Toolkit
209:(self-consistent field method)
1:
400:10.1016/S0010-4655(00)00065-5
135:Educational Community License
1607:Chemistry software for Linux
477:10.1016/0009-2614(96)00054-1
146:https://nwchemgit.github.io/
233:(CISD, CISDT, CISDTQ), and
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53:7.2.3 / August 27, 2024
603:Chemistry Development Kit
361:10.1016/j.cpc.2010.04.018
335:; De Jong, W. A. (2010).
238:available on the website.
231:configuration interaction
213:Density functional theory
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503:NWChem Github repository
457:Chemical Physics Letters
1602:Free chemistry software
564:Computational chemistry
223:Post-Hartree–Fock
161:computational chemistry
123:Computational Chemistry
1501:JME Molecule Editor
750:Molecular modelling
469:1996CPL...250..477B
392:2000CoPhC.128..260K
353:2010CoPhC.181.1477V
197:Molecular mechanics
105:operating systems,
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1436:Skeletal structure
1010:Molecular dynamics
716:Chemical WorkBench
376:Windus, Theresa L.
229:(MP2, MP3, MP4),
207:Hartree–Fock
202:Molecular dynamics
181:exascale computing
166:parallel computing
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598:Blue Obelisk
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434:. Retrieved
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32:Developer(s)
1483:BIOVIA Draw
1471:Proprietary
1332:GAMESS (US)
1327:GAMESS (UK)
1270:Proprietary
1057:Proprietary
978:Proprietary
835:Proprietary
704:Proprietary
651:Chemicalize
638:Proprietary
436:10 November
302:10023/23151
183:platforms (
1591:Categories
1496:ChemWindow
1487:ChemDoodle
1452:JChemPaint
1261:YAMBO code
1215:OpenMolcas
887:MarvinView
862:ChemWindow
623:Open Babel
430:"NWChemEx"
285:2004.12023
253:References
164:available
75:Written in
64:Repository
1573:OpenChrom
1462:XDrawChem
1457:Molsketch
1407:TURBOMOLE
1387:Quantemol
593:Bioclipse
527:Chemcraft
310:0021-9606
158:ab initio
1536:EXC code
1491:ChemDraw
1402:TeraChem
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