List of quantum chemistry and solid-state physics software (original) (raw)

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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.

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dbo:abstract Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. (en) I software di chimica computazionale sono utilizzati in chimica computazionale per implementare i metodi della chimica quantistica. La maggior parte di essi comprende metodi Hartree-Fock (HF) e alcuni post-Hartree-Fock. Possono inoltre comprendere la teoria del funzionale di densità (DFT, density functional theory), meccanica molecolare o metodi semi-empirici.La lista comprende sia software open source che programmi con licenza commerciale. La maggior parte di essi sono grossi programmi, spesso contenenti al loro interno moduli separati, e sono stati sviluppati nel corso di numerosi anni. † “acad.”: licenza accademica (free), “comm.”: licenza commerciale ‡ Supporto per i sistemi periodici (cristalli, 3d; superfici, 2d; polimeri, 1d e molecole, 0d): i software con periodicità 3d permettono sempre la simulazione di sistemi con dimensionalità inferiore. 1 Il progetto CAMPOS (che comprende Dacapo) afferma che tutto il codice è distribuito in GPL. La distribuzione di Dacapo stessa non contiene alcuna informazione riguardo alla licenza. 2 Tramite interfaccia con 3 Tramite Ascalaph 4 Tramite interfaccia con MOPAC 5 Utilizzan la teoria DFT scambio esatto 6 Distribuito con Quantum ESPRESSO 7 Web service integrato . (it) 量子化学計算ソフト（りょうしかがくけいさんソフト）は、量子化学的手法を実装したソフトウェアのこと。計算化学の分野において利用される。 大半のプログラムがハートリー-フォック法(HF法)といくつかのポスト-ハートリー-フォック法(Post-HF法)を含んでいる。密度汎関数理論(DFT)や分子力学法、半経験的分子軌道法が利用できるものもある。オープンソースソフトウェアもあれば、商用ソフトウェアもある。多くのプログラムが大規模でかつ複数のプログラムに分かれており、長年開発が続けられてきたものである。 (ja) Os programas computacionais para química quântica são utilizados em química computacional para implementar os métodos de química quântica. A maioria inclui o método de HF e alguns incluem os métodos pós-HF. Eles podem incluir DFT, mecânica molecular ou métodos semiempirícos. Os programas são normalmente grandes, com diversos programas independentes e complementares e que estão sendo desenvolvidos a vários anos, eles podem ser software livre ou software proprietário. (pt) 量子化学软件，是计算化学中运用量子化学理论方法进行计算的软件。多数程序运用了哈特里－福克方法和一些后哈特里－福克方法，及密度泛函理论、分子力学、。这些软件包括开源软件和商业软件，大多体积庞大，历史悠久。 (zh)
dbo:wikiPageExternalLink http://www.cryscor.unito.it/ https://molssi.org/software-search/ http://www.nvidia.com/object/gpu-applications.html%3FmDicS https://www.brianqc.com https://web.archive.org/web/20191226134924/http:/www.cryscor.unito.it/ https://atomistic.software/
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rdfs:comment Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. (en) 量子化学計算ソフト（りょうしかがくけいさんソフト）は、量子化学的手法を実装したソフトウェアのこと。計算化学の分野において利用される。 大半のプログラムがハートリー-フォック法(HF法)といくつかのポスト-ハートリー-フォック法(Post-HF法)を含んでいる。密度汎関数理論(DFT)や分子力学法、半経験的分子軌道法が利用できるものもある。オープンソースソフトウェアもあれば、商用ソフトウェアもある。多くのプログラムが大規模でかつ複数のプログラムに分かれており、長年開発が続けられてきたものである。 (ja) Os programas computacionais para química quântica são utilizados em química computacional para implementar os métodos de química quântica. A maioria inclui o método de HF e alguns incluem os métodos pós-HF. Eles podem incluir DFT, mecânica molecular ou métodos semiempirícos. Os programas são normalmente grandes, com diversos programas independentes e complementares e que estão sendo desenvolvidos a vários anos, eles podem ser software livre ou software proprietário. (pt) 量子化学软件，是计算化学中运用量子化学理论方法进行计算的软件。多数程序运用了哈特里－福克方法和一些后哈特里－福克方法，及密度泛函理论、分子力学、。这些软件包括开源软件和商业软件，大多体积庞大，历史悠久。 (zh) I software di chimica computazionale sono utilizzati in chimica computazionale per implementare i metodi della chimica quantistica. La maggior parte di essi comprende metodi Hartree-Fock (HF) e alcuni post-Hartree-Fock. Possono inoltre comprendere la teoria del funzionale di densità (DFT, density functional theory), meccanica molecolare o metodi semi-empirici.La lista comprende sia software open source che programmi con licenza commerciale. La maggior parte di essi sono grossi programmi, spesso contenenti al loro interno moduli separati, e sono stati sviluppati nel corso di numerosi anni. (it)
rdfs:label Software di chimica computazionale (it) List of quantum chemistry and solid-state physics software (en) 量子化学および固体物理計算ソフトの一覧 (ja) Programas computacionais para química quântica (pt) 量子化学和固体物理学软件列表 (zh)
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