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{{Infobox software
{{Infobox software
|name = NWChem
| name = NWChem
|logo = Image:MS3 NWChem.logo3.png
| logo = Image:MS3 NWChem.logo3.png
|developer = [[Pacific Northwest National Laboratory]]
| developer = [[Pacific Northwest National Laboratory]]
|latest release version = 7.0.0
| latest release version = 7.2.2
|latest release date = February 26, 2020
| latest release date = November 3, 2023
|operating system = [[Linux]], [[FreeBSD]], [[Unix]] and [[Unix-like|like]] operating systems, [[Microsoft Windows]], [[Mac OS X]]
| operating system = [[Linux]], [[FreeBSD]], [[Unix]] and [[Unix-like|like]] operating systems, [[Microsoft Windows]], [[Mac OS X]]
|genre = [[Computational Chemistry]]
| genre = [[Computational Chemistry]]
|license = [[Educational Community License]] 2.0
| license = [[Educational Community License]] 2.0
|website = https://nwchemgit.github.io/
| website = https://nwchemgit.github.io/
|repo = https://github.com/nwchemgit/nwchem
| repo = https://github.com/nwchemgit/nwchem
| programming language = [[Fortran]]
}}
}}


'''NWChem''' is an [[Ab initio quantum chemistry methods|ab initio]] [[computational chemistry]] software package which also includes quantum chemical and molecular dynamics functionality.<ref>{{Cite journal|last=Aprà|first=E.|last2=Bylaska|first2=E. J.|last3=de Jong|first3=W. A.|last4=Govind|first4=N.|last5=Kowalski|first5=K.|last6=Straatsma|first6=T. P.|last7=Valiev|first7=M.|last8=van Dam|first8=H. J. J.|last9=Alexeev|first9=Y.|last10=Anchell|first10=J.|last11=Anisimov|first11=V.|date=2020-05-14|title=NWChem: Past, present, and future|url=http://aip.scitation.org/doi/10.1063/5.0004997|journal=The Journal of Chemical Physics|language=en|volume=152|issue=18|pages=184102|arxiv=2004.12023|doi=10.1063/5.0004997|issn=0021-9606|via=}}</ref><ref>{{cite journal |last1 =Valiev |first1 =M. |last2 =Bylaska |first2 =E.J. |last3 =Govind |first3 =N. |last4 =Kowalski |first4 =K. |last5 =Straatsma |first5 =T.P. |last6 =Van Dam |first6 =H.J.J. |last7 =Wang |first7 =D. |last8 =Nieplocha |first8 =J. |last9 =Aprà |first9 =E. |title =NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations |journal =Computer Physics Communications |volume =181 |issue = 9|pages =1477–1489 |year =2010 |doi =10.1016/j.cpc.2010.04.018 |bibcode=2010CoPhC.181.1477V |last10 =Windus |first10 =T. L. |last11 =De Jong |first11 =W. A. |url =https://zenodo.org/record/1258869 }}</ref><ref>
'''NWChem''' is an [[Ab initio quantum chemistry methods|ab initio]] [[computational chemistry]] software package which includes quantum chemical and molecular dynamics functionality.<ref>{{Cite journal|last1=Aprà|first1=E.|last2=Bylaska|first2=E. J.|last3=de Jong|first3=W. A.|last4=Govind|first4=N.|last5=Kowalski|first5=K.|last6=Straatsma|first6=T. P.|last7=Valiev|first7=M.|last8=van Dam|first8=H. J. J.|last9=Alexeev|first9=Y.|last10=Anchell|first10=J.|last11=Anisimov|first11=V.|date=2020-05-14|title=NWChem: Past, present, and future|url=http://aip.scitation.org/doi/10.1063/5.0004997|journal=The Journal of Chemical Physics|language=en|volume=152|issue=18|pages=184102|arxiv=2004.12023|doi=10.1063/5.0004997|pmid=32414274|hdl=10023/23151|issn=0021-9606}}</ref><ref>{{cite journal |last1 =Valiev |first1 =M. |last2 =Bylaska |first2 =E.J. |last3 =Govind |first3 =N. |last4 =Kowalski |first4 =K. |last5 =Straatsma |first5 =T.P. |last6 =Van Dam |first6 =H.J.J. |last7 =Wang |first7 =D. |last8 =Nieplocha |first8 =J. |last9 =Aprà |first9 =E. |title =NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations |journal =Computer Physics Communications |volume =181 |issue = 9|pages =1477–1489 |year =2010 |doi =10.1016/j.cpc.2010.04.018 |bibcode=2010CoPhC.181.1477V |last10 =Windus |first10 =T. L.|author10-link=Theresa Windus |last11 =De Jong |first11 =W. A. |url =https://zenodo.org/record/1258869 }}</ref><ref>
{{cite journal|last1 = Kendall|first1 = Ricky A.|last2 = Aprà|first2 = Edoardo|last3 = Bernholdt|first3 = David E.|last4 = Bylaska|first4 = Eric J.|last5 = Dupuis|first5 = Michel|last6 = Fann|first6 = George I.|last7 = Harrison|first7 = Robert J.|last8 = Ju|first8 = Jialin|last9 = Nichols|first9 = Jeffrey A.|title = High performance computational chemistry: an overview of NWChem a distributed parallel application|journal = Computer Physics Communications|volume = 128|issue = 1–2|pages = 260–283|year = 2000|doi = 10.1016/S0010-4655(00)00065-5|bibcode=2000CoPhC.128..260K|last10 = Nieplocha|first10 = Jarek|last11 = Straatsma|first11 = T. P.|last12 = Windus|first12 = Theresa L.|last13 = Wong|first13 = Adrian T.}}</ref><ref>
{{cite journal|last1 = Kendall|first1 = Ricky A.|last2 = Aprà|first2 = Edoardo|last3 = Bernholdt|first3 = David E.|last4 = Bylaska|first4 = Eric J.|last5 = Dupuis|first5 = Michel|last6 = Fann|first6 = George I.|last7 = Harrison|first7 = Robert J.|last8 = Ju|first8 = Jialin|last9 = Nichols|first9 = Jeffrey A.|title = High performance computational chemistry: an overview of NWChem a distributed parallel application|journal = Computer Physics Communications|volume = 128|issue = 1–2|pages = 260–283|year = 2000|doi = 10.1016/S0010-4655(00)00065-5|bibcode=2000CoPhC.128..260K|last10 = Nieplocha|first10 = Jarek|last11 = Straatsma|first11 = T. P.|last12 = Windus|first12 = Theresa L.|last13 = Wong|first13 = Adrian T.|author12-link=Theresa Windus}}</ref><ref>
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, T. L. Windus, 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. https://nwchemgit.github.io/Developer_Team.html#authors-and-contributors
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, [[Theresa Windus|T. L. Windus]], 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. https://nwchemgit.github.io/Developer_Team.html#authors-and-contributors
</ref>
</ref>
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 available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the [[Environmental Molecular Sciences Laboratory]] (EMSL) at the [[Pacific Northwest National Laboratory]] (PNNL). The early implementation was funded by the EMSL Construction Project.
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 available [[parallel computing]] resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the [[Environmental Molecular Sciences Laboratory]] (EMSL) at the [[Pacific Northwest National Laboratory]] (PNNL). The early implementation was funded by the EMSL Construction Project.

NWChem is currently being redesigned and reimplemented for [[exascale computing]] platforms ('''NWChemEx''' <ref name="nwchemex">{{cite web |url=https://www.exascaleproject.org/research-project/nwchemex/ |title=NWChemEx |date=2021 |access-date=10 November 2021}}</ref>).


== Capabilities ==
== Capabilities ==
Line 35: Line 38:
* {{Official website|https://nwchemgit.github.io/ |name=NWChem Homepage}}
* {{Official website|https://nwchemgit.github.io/ |name=NWChem Homepage}}
* [https://github.com/nwchemgit/nwchem NWChem Github repository]
* [https://github.com/nwchemgit/nwchem NWChem Github repository]
* [http://timn.ho.ua/ccs/ NWChem binaries for win32 and LINUX with Open-MPI] with the [https://sites.google.com/site/alvarovazquezmayagoitia/goals/codes/nwchem-notes/generator-of-aim-wavefunction-files-nwchem Álvaro Vázquez-Mayagoitia's AIM Wavefunction files Generator] included and GUI shell for Windows


===Graphical shells===
===Graphical shells===

Revision as of 20:43, 8 November 2023

NWChem
Developer(s)Pacific Northwest National Laboratory
Stable release
7.2.2 / November 3, 2023
Repositoryhttps://github.com/nwchemgit/nwchem
Written inFortran
Operating systemLinux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X
TypeComputational Chemistry
LicenseEducational Community License 2.0
Websitehttps://nwchemgit.github.io/

NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality.[1][2][3][4] 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 available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project.

NWChem is currently being redesigned and reimplemented for exascale computing platforms (NWChemEx [5]).

Capabilities

References

  1. ^ Aprà, 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). "NWChem: Past, present, and future". The Journal of Chemical Physics. 152 (18): 184102. arXiv:2004.12023. doi:10.1063/5.0004997. hdl:10023/23151. ISSN 0021-9606. PMID 32414274.
  2. ^ Valiev, M.; Bylaska, E.J.; Govind, N.; Kowalski, K.; Straatsma, T.P.; Van Dam, H.J.J.; Wang, D.; Nieplocha, J.; Aprà, E.; Windus, T. L.; De Jong, W. A. (2010). "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations". Computer Physics Communications. 181 (9): 1477–1489. Bibcode:2010CoPhC.181.1477V. doi:10.1016/j.cpc.2010.04.018.
  3. ^ Kendall, Ricky A.; Aprà, 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.; Windus, Theresa L.; Wong, Adrian T. (2000). "High performance computational chemistry: an overview of NWChem a distributed parallel application". Computer Physics Communications. 128 (1–2): 260–283. Bibcode:2000CoPhC.128..260K. doi:10.1016/S0010-4655(00)00065-5.
  4. ^ 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, T. L. Windus, 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. https://nwchemgit.github.io/Developer_Team.html#authors-and-contributors
  5. ^ "NWChemEx". 2021. Retrieved 10 November 2021.
  6. ^ Bernholdt, David E.; Harrison, Robert J. (1996). "Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers". Chemical Physics Letters. 250 (5–6): 477–484. Bibcode:1996CPL...250..477B. doi:10.1016/0009-2614(96)00054-1.

Graphical shells

  • ECCE (official GUI for NWChem), supports input generation, remote submission, analysis, extensive visualization
  • Ascalaph Designer, a free and open source software package for model construction
  • Chemcraft, a proprietary software for visualization and analysis of results
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