查看“︁量子化学和固体物理学软件列表”︁的源代码

{{NoteTA|G1=化学|G2=物理学|G3=IT}}
'''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]]、{{link-en|半经验量子化学计算方法|Semi-empirical quantum chemistry method}}。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<ref>{{Cite book|url=https://books.google.com.hk/books?id=-pn8K53IUqgC&printsec=frontcover&dq=Computational+Chemistry:+A+Practical+Guide+for+Applying+Techniques+to+Real+World+Problems&hl=zh-CN&sa=X&ved=0ahUKEwiQ8aPd0e_UAhUMXrwKHaSmDmgQ6AEIKDAA#v=onepage&q=Computational%20Chemistry:%20A%20Practical%20Guide%20for%20Applying%20Techniques%20to%20Real%20World%20Problems&f=false|last=Young|first=David|date=2004-04-07|publisher=John Wiley & Sons|isbn=9780471458432|language=en|title=Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems|pages=322-359}}</ref>。
==列表==
下面列出常用软件列表：

{| class="sortable wikitable" style="font-size: 90%;"
|-
!软件|| [[软件许可证]]<ref group=注>'''学术许可'''指可申请免费的学术许可。</ref> || [[编程语言]]
![[基组]] || {{link-en|分子的周期性系统|Periodic systems of small molecules|周期性系统}}支持<ref group=注>{{link-en|分子的周期性系统|Periodic systems of small molecules|周期性系统}}支持（3d晶体、2d板、1d棒、孤立分子）：3d周期代码允许在超细胞内[[模拟]][[维度]]较低的系统，这里指较低周期性的[[模拟]]能力。</ref>
![[分子力学]] || {{link-en|半经验量子化学计算方法|Semi-empirical quantum chemistry method}} || [[哈特里－福克方法]] || [[后哈特里－福克方法]] || [[密度泛函理论]] || {{link-en|GPU分子模拟|Molecular modeling on GPUs}}<ref>{{Cite web|url=http://www.nvidia.com/object/gpu-applications.html?mDicS|title=GPU Applications - High Performance Computing - NVIDIA|accessdate=2017-07-04|work=www.nvidia.com|language=en-us|archive-date=2016-08-10|archive-url=https://web.archive.org/web/20160810041857/http://www.nvidia.com/object/gpu-applications.html?mDicS|dead-url=no}}</ref>
|-
|{{link-en|ABINIT}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{yes}}
|-
|{{link-en|ACES|ACES (computational chemistry)}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]、[[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|{{link-en|AMPAC}} || {{proprietary|学术许可}} || {{unknown}}
|{{unknown}} || {{unknown}}
|{{no}} || {{yes}} || {{no}} || {{no}} || {{no}} || {{no}}
|-
|{{link-en|Amsterdam Density Functional}}（ADF） || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]
|{{link-en|斯莱特型轨道|Slater-type orbital|STO}} || {{yes|任何}}
|{{yes}} || {{yes}}<ref group=注>通过{{link-en|MOPAC}}的接口。</ref> || {{yes}} || {{no}} || {{yes}} || {{yes}}
|-
|{{link-en|Atomistix ToolKit}} （ATK） || {{proprietary|[[商业软件|商业许可]]}} || [[C++]]、[[Python]]
|<!--Numerical atomic orbital-->NAO、[[扩展休克尔方法|EHT]] || {{some|3d}}<ref group=注>{{link-en|Atomistix ToolKit}}还包含开放边界条件下的有限偏置非平衡态[[格林函数]]的电子输运计算。</ref>
|{{yes}} || {{yes}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|BigDFT}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|[[小波分析]] || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{yes}}
|-
|{{link-en|CADPAC}} || {{proprietary|学术许可}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|CASINO}}（QMC）|| {{proprietary|学术许可}} || [[Fortran]] 95
|[[高斯轨道|GTO]]、[[基组|PW]]、Spline、Grid、{{link-en|斯莱特型轨道|Slater-type orbital|STO}} || {{yes|任何}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{no}} || {{no}}
|-
|{{link-en|CASTEP}} || {{proprietary|学术许可（英国）、[[商业软件|商业许可]]}} || [[Fortran]] 95、[[Fortran]] 2003
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{yes}}<ref name=dft group=注>使用{{link-en|杂化泛函|Hybrid functional|精确交换密度泛函}}。</ref> || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|ACES|ACES (computational chemistry)|CFOUR}} || {{proprietary|学术许可}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{no}} || {{no}}
|-
|{{link-en|COLUMBUS}} || {{proprietary|学术许可}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{no}} || {{no}}
|-
|{{link-en|CONQUEST}} || {{proprietary|学术许可}} || Fortran 90
|<!--Numerical atomic orbital-->NAO、Spline || {{some|3d}}
|{{yes}} || {{no}} || {{yes}}<ref name=dft group=注/> || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|CP2K}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]] 95
|Hybrid [[高斯轨道|GTO]]、[[基组|PW]] || {{yes|任何}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}，[[CUDA]]和[[OpenCL]]
|-
|{{link-en|Car–Parrinello分子动力学|Car–Parrinello molecular dynamics|CPMD}} || {{proprietary|学术许可}} || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|CRYSTAL|Crystal (software)|CRYSTAL}} || {{proprietary|学术许可（英国）、[[商业软件|商业许可]](IT)}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}} || {{yes}}<ref>{{Cite web|url=http://www.cryscor.unito.it/|title=Welcome - CRYSCOR|accessdate=2017-07-04|work=www.cryscor.unito.it|archive-date=2019-12-26|archive-url=https://web.archive.org/web/20191226134924/http://www.cryscor.unito.it/|dead-url=yes}}</ref> || {{yes}} || {{no}}
|-
|{{link-en|DACAPO}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]]<ref>{{Cite web|url=http://www.camd.dtu.dk/Software.aspx%20CAMPOS%20project|title=Wayback Machine|accessdate=2017-07-04|date=2008-08-13|deadurl=yes|archiveurl=https://web.archive.org/web/20080813131212/http://www.camd.dtu.dk/Software.aspx%20CAMPOS%20project|archivedate=2008-08-13}}</ref>|| [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|Dalton|Dalton (program)|Dalton}} || {{proprietary|学术许可}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[deMon2k]] || {{proprietary|学术许可、[[商业软件|商业许可]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|[[DFTB+]] || {{free|[[自由软件]]}}、[[GNU Lesser General Public License|LGPL]] || [[Fortran]] 95
|<!--Numerical atomic orbital-->NAO || {{yes|任何}}
|{{yes}} || {{yes}} || {{no}} || {{no}} || {{no}} || {{no}}
|-
|[[DFT++]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C++]]
|[[基组|PW]]、[[小波分析]] || {{some|3d}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|DIRAC|Dirac (program)|DIRAC}} || {{proprietary|学术许可}} || [[Fortran]] 77、[[Fortran]] 90、[[C语言]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|DMol3}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]] 90
|<!--Numerical atomic orbital-->NAO || {{yes|任何}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|[[EXCITING|ELK]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]] 95
|<!--Augmented plane wave basis set-->FP-LAPW || {{some|3d}}
|{{no}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|[[Empire]] || {{proprietary|学术许可、[[商业软件|商业许可]]}} || [[Fortran]]
|Minimal {{link-en|斯莱特型轨道|Slater-type orbital|STO}} || {{yes|任何}}
|{{no}} || {{yes}} || {{no}} || {{no}} || {{no}} || {{no}}
|-
|[[EPW]]<ref name=pw>{{Cite web|url=http://www.quantum-espresso.org/|title=QUANTUMESPRESSO - Quantum ESPRESSO|accessdate=2017-07-04|work=www.quantum-espresso.org|archive-url=https://web.archive.org/web/20170707185921/http://www.quantum-espresso.org/|archive-date=2017-07-07|dead-url=yes}}</ref> || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|[[基组|PW]] || {{some|2d、3d}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|[[ErgoSCF]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|[[ERKALE]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|[[EXCITING]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]] 95
|<!--Augmented plane wave basis set-->FP-LAPW || {{some|3d}}
|{{no}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|[[FLEUR]] || {{proprietary|学术许可}} || [[Fortran]] 95
|<!--Augmented plane wave basis set-->FP-(L)APW+lo || {{some|1d、2d、3d}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[FHI-aims]] || {{proprietary|学术许可、[[商业软件|商业许可]]}} || [[Fortran]]
|<!--Numerical atomic orbital-->NAO || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[FPLO]]<ref group=注>[[FPLO]]具有[[相对论]]的计算。</ref> || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]] 95、[[C++]]、[[Perl]]
|LO+minimum-basis <!--Numerical atomic orbital-->NAO || {{yes|任何}}
|{{no}} || {{no}} || {{no}} || {{No}} || {{yes}} || {{no}}
|-
|[[FreeON]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]] 95
|[[高斯轨道|GTO]] || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|Firefly (电脑程序)|Firefly (computer program)|Firefly}}（PC GAMESS） || {{proprietary|学术许可}} || [[Fortran]]、[[C语言]]、[[汇编语言]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}}<ref>{{Cite web|url=http://www.biomolecular-modeling.com/Products.html|title=Molecular modeling software|accessdate=2017-07-04|work=www.biomolecular-modeling.com|archive-date=2010-02-24|archive-url=https://web.archive.org/web/20100224051006/http://www.biomolecular-modeling.com/Products.html|dead-url=no}}</ref> || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|{{link-en|GAMESS (英国版)|GAMESS (UK)|GAMESS（英国版）}} || {{proprietary|学术许可（英国）、[[商业软件|商业许可]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[GAMESS (美国版)|GAMESS（美国版）]] || {{proprietary|学术许可}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}}<ref>{{Cite web|url=http://www.msg.ameslab.gov/gamess/versions.html|title=Gordon Group/GAMESS Homepage|accessdate=2017-07-04|work=www.msg.ameslab.gov|language=en|archive-date=2018-10-01|archive-url=https://web.archive.org/web/20181001212742/http://www.msg.ameslab.gov/gamess/versions.html|dead-url=no}}</ref> || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[GAUSSIAN]] || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{yes|任何}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[GPAW]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Python]]、[[C语言]]
|Grid、<!--Numerical atomic orbital-->NAO、[[基组|PW]] || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}}<ref name=dft group=注/> || {{no}} || {{yes}} || {{yes}}
|-
|[[HiLAPW]] || {{unknown}} || {{unknown}}
|FLAPW || {{some|3d}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|HORTON|HORTON (software)}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Python]]、[[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|Jaguar (软件)|Jaguar (software)|Jaguar}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]、[[C语言]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{no}}<ref name=Schrödinger group=注>但是能在{{link-en|薛定谔公司|Schrödinger (company)|薛定谔}}套件中使用。</ref> || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[JDFTx]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C++]]
|[[基组|PW]] || {{some|3d}}
|{{no}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{yes}}，[[CUDA]]
|-
|[[LOWDIN]] || {{proprietary|学术许可}} || Fortran 95、03
|[[高斯轨道|GTO]] || {{No}}
|{{Yes}} || {{No}} || {{Yes}} || {{Yes}} || {{Yes}} || {{no}}
|-
|{{link-en|MADNESS (软件)|MADNESS|MADNESS}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || C++
|[[小波分析]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[MISSTEP]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || C++
|[[基组|PW]] || {{no}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|MOLCAS}} || {{proprietary|学术许可、[[商业软件|商业许可]]}}<ref>{{Cite web|url=http://www.molcas.org/order.html|title=MOLCAS|accessdate=2017-07-04|last=Veryazov|first=Valera|work=www.molcas.org|archive-date=2019-05-18|archive-url=https://web.archive.org/web/20190518035005/http://www.molcas.org/order.html|dead-url=no}}</ref> || [[Fortran]]、[[C语言]]、[[C++]]、[[Python]]、[[Perl]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[MolDS]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C++]] || {{link-en|斯莱特型轨道|Slater-type orbital|STO}}、GTO || {{no}}
|{{no}} || {{yes}} || {{no}} || {{no}} || {{no}} || {{no}}
|-
|-
|[[MOLGW]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]] || [[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|MOLPRO}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[MONSTERGAUSS]] || {{free|[[自由软件]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{no}} || {{no}}
|-
|{{link-en|MOPAC}} || {{proprietary|学术许可、[[商业软件|商业许可]]}} || [[Fortran]]
|Minimal GTO || {{yes|任何}}
|{{no}} || {{yes}} || {{no}} || {{no}} || {{no}} || {{yes}}
|-
|{{link-en|MPQC}} || {{free|[[自由软件]]}}、[[GNU Lesser General Public License|LGPL]] || [[C++]]
|GTO || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[NRLMOL]] || {{unknown}} || [[Fortran]]
|GTO || {{no}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|[[NTChem]] || {{unknown}} || {{unknown}}
|GTO || {{no}} || {{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|NWChem}} || {{free|[[自由软件]]}}、{{link-en|教育社区许可证|Educational Community License|ECL}} v2 || [[Fortran]] 77、[[C语言]]
|[[高斯轨道|GTO]]、[[基组|PW]] || {{some|是（PW）、否（GTO）}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}，[[CUDA]]
|-
|{{link-en|Octopus (软件)|octopus (software)|Octopus}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]] 95、[[C语言]]
|Grid || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{yes}}，[[CUDA]]和[[OpenCL]]
|-
|{{link-en|ONETEP}} || {{proprietary|学术许可（英国）、[[商业软件|商业许可]]}} || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{yes}}<ref name=dft group=注/> || {{no}} || {{yes}} || {{yes}}，[[CUDA]]
|-
|{{link-en|OpenAtom}} || {{proprietary|学术许可}} || {{link-en|Charm++}}([[C++]])
|[[基组|PW]] || {{some|3d}} 
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|OpenMX}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C语言]]
|<!--Numerical atomic orbital-->NAO || {{some|3d}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|ORCA|ORCA (Quantum Chemistry Program)}} || {{proprietary|学术许可}} || [[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[http://real-space.org PARSEC] {{Wayback|url=http://real-space.org/ |date=20210122225852 }} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|Grid || {{yes|任何}}
|{{yes}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|PLATO|PLATO (computational chemistry)}} || {{proprietary|学术许可}} || {{unknown}}
|<!--Numerical atomic orbital-->NAO || {{yes|任何}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|PQS|PQS (chemical)|PQS}} || {{proprietary|[[商业软件|商业许可]]}} || {{unknown}}
|{{unknown}} || {{unknown}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[Priroda-06]] || {{proprietary|学术许可}} || [[C语言]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[PSI (计算化学)|PSI]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C语言]]、[[C++]]、[[Python]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[PUPIL]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]、[[C语言]]
|[[高斯轨道|GTO]]、[[基组|PW]] || {{yes|任何}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[PWmat]] || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|{{link-en|PWscf}}<ref name=pw/>|| {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{no}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|PyQuante}} || {{free|[[自由软件]]}}、[[BSD licenses|BSD]] || [[Python]]
|[[高斯轨道|GTO]] || {{no}}
|{{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|PySCF}} || {{free|[[自由软件]]}}、[[BSD licenses|BSD]] || [[Python]]
|[[高斯轨道|GTO]] || {{yes}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|Q-Chem}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]、[[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|[[QMCPACK]] (QMC) || {{free|[[自由软件]]}}、U. Illinois Open Source || [[C++]]
|[[高斯轨道|GTO]]、[[基组|PW]]、Spline、Grid、{{link-en|斯莱特型轨道|Slater-type orbital|STO}} || {{yes|任何}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{no}} || {{yes}}，[[CUDA]]
|-
|{{link-en|Quantemol}}-N || {{proprietary|学术许可、[[商业软件|商业许可]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{no}} || {{no}}
|-
|[[QSite]] || {{unknown}} || {{unknown}}
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{no}}<ref name=Schrödinger group=注/> || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[Quantum ESPRESSO]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{yes}}，[[CUDA]]
|-
|{{link-en|RMG|RMG (program)}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C语言]]、[[C++]] || Grid || {{yes|任何}}
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{yes}}，[[CUDA]]
|-
|[[RSPt]] || {{proprietary|学术许可}} || [[Fortran]]、[[C语言]]
|FP-LMTO || {{some|3d}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|Scigress}} || {{proprietary|[[商业软件|商业许可]]}} || [[C++]]、[[C语言]]、[[Java]]、[[Fortran]]
|[[高斯轨道|GTO]] || {{yes}}
|{{yes}} || {{yes}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|Spartan (化学)|Spartan (software)|Spartan}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]、[[C语言]]、[[C++]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{yes}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[Siam Quantum]] || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[C语言]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|{{link-en|SIESTA|SIESTA (computer program)|SIESTA}} || {{free|[[自由软件]]}}、[[GNU通用公共许可协议|GPL]] || [[Fortran]]
|<!--Numerical atomic orbital-->NAO || {{some|3d}}<ref group=注>{{link-en|Atomistix ToolKit}}{{link-en|SIESTA|SIESTA (computer program)|SIESTA}}还包含开放边界条件下的有限偏置非平衡态[[格林函数]]的电子输运计算。</ref>
|{{yes}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|[[TB-LMTO]] || {{proprietary|学术许可}} || [[Fortran]]
|LMTO || {{some|3d}}
|{{no}} || {{no}} || {{no}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|TeraChem}} <ref group=注>{{link-en|TeraChem}}是首个完全使用[[GPU]]加速的[[量子化学]][[软件]]。</ref> || {{proprietary|[[商业软件|商业许可]]}} || [[C语言]]、[[CUDA]]
|[[高斯轨道|GTO]] || {{no}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|{{link-en|TURBOMOLE}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]
|[[高斯轨道|GTO]] || {{yes}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{no}}
|-
|[[原子尺度材料模拟的计算机程序包]] || {{proprietary|学术许可（奥地利）、[[商业软件|商业许可]]}} || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{yes}} || {{no}} || {{yes}} || {{yes}} || {{yes}} || {{yes}}
|-
|{{link-en|WIEN2k}} || {{proprietary|[[商业软件|商业许可]]}} || [[Fortran]]、[[C语言]]
|<!--Augmented plane wave basis set-->FP-(L)APW+lo || {{some|3d}}
|{{yes}} || {{no}} || {{yes}} || {{no}} || {{yes}} || {{no}}
|-
|{{link-en|Yambo Code|YAMBO code}} || {{some|部分[[GNU通用公共许可协议|GPL]]}} || [[Fortran]]
|[[基组|PW]] || {{some|3d}}
|{{no}} || {{no}} || {{yes}} || {{yes}} || {{no}} || {{no}}
|}

==注释==
{{reflist|group=注}}
== 参考资料==
{{Reflist}}
==参见==
{{columns-list|2|
* {{link-en|蒙特卡罗分子模拟软件列表|List of software for Monte Carlo molecular modeling}}
* {{link-en|分子力学建模软件比较|Comparison of software for molecular mechanics modeling}}
* {{link-en|分子设计软件|Molecular design software}}
* {{link-en|分子编辑器|Molecule editor}}
* {{link-en|GPU分子模拟|Molecular modeling on GPUs}}
* {{link-en|纳米结构建模软件列表|List of software for nanostructures modeling}}
* {{link-en|半经验量子化学计算方法|Semi-empirical quantum chemistry method}}
* {{link-en|固体物理学中的计算化学方法|Computational chemical methods in solid state physics}}
* {{link-en|价键系统|Valence bond programs}}
}}

== 外部链接 ==
{{colbegin|3}}
* [http://aimpro.ncl.ac.uk/ AIMPRO] {{Wayback|url=http://aimpro.ncl.ac.uk/ |date=20110811062645 }}
* [http://www.atelgraphics.com/ Deneb] {{Wayback|url=http://www.atelgraphics.com/ |date=20191128010043 }}
* [http://www.dftb-plus.info/ DFTB+] {{Wayback|url=http://www.dftb-plus.info/ |date=20170610173001 }}
* [https://web.archive.org/web/20170615160407/http://fireball-dft.org/ Fireball]
* [https://web.archive.org/web/20180317061156/http://www.tddft.org/fsatom/ FSatom]
* [https://web.archive.org/web/20191128010114/https://www.scienomics.com/software/ MAPS]
* [http://quantum.utep.edu/ NRLMOL] {{Wayback|url=http://quantum.utep.edu/ |date=20191128010105 }}
* [https://web.archive.org/web/20160303190319/http://qcl.theochem.tu-muenchen.de/ParaGauss.html ParaGauss]
* [https://web.archive.org/web/20090512010118/https://hpcrd.lbl.gov/~linwang/PEtot/PEtot.html Petot]
* [http://www.qmcpack.org/ QMCPACK] {{Wayback|url=http://www.qmcpack.org/ |date=20191128010043 }}
* [http://dft.sandia.gov/Socorro/mainpage.html Socorro] {{Wayback|url=http://dft.sandia.gov/Socorro/mainpage.html |date=20100919193935 }}
* [http://www.sphinxlib.de/ S/PHI/nX] {{Wayback|url=http://www.sphinxlib.de/ |date=20200810210808 }}
* [https://web.archive.org/web/20070720114943/http://olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR/ SPR-KKR]
{{colend}}
[[Category:密度泛函理论]]
[[Category:计算化学]]
[[分类:化学列表]]
[[Category:固体物理学]]
[[Category:软件列表]]
[[Category:化学软件]]