PSI (computational chemistry): Difference between revisions
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{{multiple issues| |
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{{Refimprove|date=September 2014}} |
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{{Notability|date=April 2011}} |
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{{Infobox software |
{{Infobox software |
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| logo = |
| logo = |
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| name = Psi4 |
| name = Psi4 |
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| developer = The Psi4 Project |
| developer = The Psi4 Project |
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| operating_system = [[Linux]] |
| operating_system = [[Linux]], [[Microsoft Windows]], [[macOS|Mac OS X]] |
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| latest release version = Psi4 1. |
| latest release version = Psi4 1.8 |
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| latest release date = {{Start date and age| |
| latest release date = {{Start date and age|2023|5|11}}<ref>{{cite web |date=May 11, 2023 |access-date=September 2, 2023 |title=v1.8 — May 2023 |url=https://psicode.org/posts/v18/}}</ref> |
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| programming language = [[C++]] |
| programming language = [[C++]], [[Python (programming language)|Python]] |
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| genre = [[Computational chemistry]] |
| genre = [[Computational chemistry]] |
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| license = [[GPL]] |
| license = [[GPL]] |
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| website = http://www.psicode.org |
| website = http://www.psicode.org |
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}} |
}} |
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'''Psi''' is an [[Ab initio quantum chemistry methods|ab initio]] [[computational chemistry]] package originally written by the research group of [[Henry F. Schaefer, III]] ([[University of Georgia]]). Utilizing Psi, one can perform a calculation on a [[molecular]] system with various kinds of |
'''Psi''' is an [[Ab initio quantum chemistry methods|ab initio]] [[computational chemistry]] package originally written by the research group of [[Henry F. Schaefer, III]] ([[University of Georgia]]). Utilizing Psi, one can perform a calculation on a [[molecular]] system with various kinds of methods such as [[Hartree-Fock method|Hartree-Fock]], [[Post-Hartree–Fock]] electron correlation methods, and [[density functional theory]].<ref name=Homepage /><ref name="PirhadiSunseri2016" /> The program can compute energies, optimize molecular geometries, and compute vibrational frequencies.<ref name=Homepage /><ref name="PirhadiSunseri2016" /> The major part of the program is written in [[C++]], while [[Python (programming language)|Python]] [[API]] is also available, which allows users to perform complex computations or automate tasks easily.<ref name=Homepage /><ref name="TurneySimmonett2012"/><ref name="ParrishBurns2017" /><ref name="Smith2020" /> |
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'''Psi4''' is the latest release of the program package - it is [[open source]], released as [[free software|free]] under the [[GNU General Public License|GPL]] through [[GitHub]]. Primary development of '''Psi4''' is currently performed by the research groups of |
'''Psi4''' is the latest release of the program package - it is [[Open-source software|open source]], released as [[free software|free]] under the [[GNU General Public License|GPL]] through [[GitHub]]. Primary development of '''Psi4''' is currently performed by the research groups of [[David Sherrill]] ([[Georgia Institute of Technology|Georgia Tech]]), T. Daniel Crawford ([[Virginia Tech]]), Francesco Evangelista ([[Emory University]]), and [[Henry F. Schaefer, III]] ([[University of Georgia]]), with substantial contributions by Justin Turney ([[University of Georgia]]), Andy Simmonett ([[NIH]]), and Rollin King ([[Bethel University (Minnesota)|Bethel University]]).<ref name=Homepage /><ref name="TurneySimmonett2012"/><ref name="ParrishBurns2017"/><ref name="Smith2020"/> '''Psi4''' is available on Linux releases such as Fedora and Ubuntu. |
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==Features== |
==Features== |
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The basic capabilities of Psi are concentrated around the following methods<ref name=Homepage /> of [[quantum chemistry]]: |
The basic capabilities of Psi are concentrated around the following methods<ref name=Homepage /> of [[quantum chemistry]]: |
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* [[Hartree–Fock method]] |
* [[Hartree–Fock method]] |
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* [[Density functional theory]] |
* [[Density functional theory]] |
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* [[symmetry-adapted perturbation theory]] |
* [[symmetry-adapted perturbation theory]] |
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Several methods are available for computing excited electronic states, including [[ |
Several methods are available for computing excited electronic states, including [[configuration interaction]] singles (CIS), the [[random phase approximation]] (RPA), [[time-dependent density functional theory]] (TD-DFT), and equation-of-motion coupled cluster (EOM-CCSD).<ref name=Homepage /> |
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Psi4 has introduced the density-fitting approximation in many portions of the code, leading to faster computations and reduced I/O requirements.<ref name=Homepage /><ref name="TurneySimmonett2012"/><ref name="ParrishBurns2017" /> |
'''Psi4''' has introduced the density-fitting approximation in many portions of the code, leading to faster computations and reduced I/O requirements.<ref name=Homepage /><ref name="TurneySimmonett2012"/><ref name="ParrishBurns2017" /> |
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'''Psi4''' is the preferred quantum chemistry backend for the OpenFermion project, which seeks to perform quantum chemistry computations on quantum computers.<ref name="Kahn2017"/> |
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In '''Psi4''' 1.4,<ref name="Smith2020" /> the program was adapted to facilitate high-throughput workflows and can be connected to [https://www.brianqc.com BrianQC] to speed up calculations for [[Hartree–Fock method|Hartree-Fock]] and [[Density functional theory]] methods. |
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==See also== |
==See also== |
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{{Portal|Free software}} |
{{Portal|Free and open-source software}} |
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* [[List of quantum chemistry and solid-state physics software]] |
* [[List of quantum chemistry and solid-state physics software]] |
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==References== |
==References== |
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{{Reflist|refs= |
{{Reflist|refs= |
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<ref name=Homepage>{{cite web|url=http://www.psicode.org/|publisher=The PSI4 Project|title=Psi4: |
<ref name=Homepage>{{cite web|url=http://www.psicode.org/|publisher=The PSI4 Project|title=Psi4: Open-Source Quantum Chemistry|access-date=2017-07-06}}</ref> |
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<ref name="PirhadiSunseri2016">{{cite journal|last1=Pirhadi|first1=Somayeh|last2=Sunseri|first2=Jocelyn|last3=Koes|first3=David Ryan|title=Open source molecular modeling|journal=Journal of Molecular Graphics and Modelling|volume=69|year=2016|pages=127–143|issn= |
<ref name="PirhadiSunseri2016">{{cite journal|last1=Pirhadi|first1=Somayeh|last2=Sunseri|first2=Jocelyn|last3=Koes|first3=David Ryan|title=Open source molecular modeling|journal=Journal of Molecular Graphics and Modelling|volume=69|year=2016|pages=127–143|issn=1093-3263|doi=10.1016/j.jmgm.2016.07.008|pmid=27631126|pmc=5037051}}</ref> |
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<ref name="TurneySimmonett2012">{{cite journal|last1=Turney|first1=Justin M.|last2=Simmonett|first2=Andrew C.|last3=Parrish|first3=Robert M.|last4=Hohenstein|first4=Edward G.|last5=Evangelista|first5=Francesco A.|last6=Fermann|first6=Justin T.|last7=Mintz|first7=Benjamin J.|last8=Burns|first8=Lori A.|last9=Wilke|first9=Jeremiah J.|last10=Abrams|first10=Micah L.|last11=Russ|first11=Nicholas J.|last12=Leininger|first12=Matthew L.|last13=Janssen|first13=Curtis L.|last14=Seidl|first14=Edward T.|last15=Allen|first15=Wesley D.|last16=Schaefer|first16=Henry F.|last17=King|first17=Rollin A.|last18=Valeev|first18=Edward F.|last19=Sherrill|first19=C. David|last20=Crawford|first20=T. Daniel|title=Psi4: an open- |
<ref name="TurneySimmonett2012">{{cite journal|last1=Turney|first1=Justin M.|last2=Simmonett|first2=Andrew C.|last3=Parrish|first3=Robert M.|last4=Hohenstein|first4=Edward G.|last5=Evangelista|first5=Francesco A.|last6=Fermann|first6=Justin T.|last7=Mintz|first7=Benjamin J.|last8=Burns|first8=Lori A.|last9=Wilke|first9=Jeremiah J.|last10=Abrams|first10=Micah L.|last11=Russ|first11=Nicholas J.|last12=Leininger|first12=Matthew L.|last13=Janssen|first13=Curtis L.|last14=Seidl|first14=Edward T.|last15=Allen|first15=Wesley D.|last16=Schaefer|first16=Henry F.|last17=King|first17=Rollin A.|last18=Valeev|first18=Edward F.|last19=Sherrill|first19=C. David|last20=Crawford|first20=T. Daniel|title=Psi4: an open-source ab initio electronic structure program|journal=Wiley Interdisciplinary Reviews: Computational Molecular Science|volume=2|issue=4|year=2012|pages=556–565|issn=1759-0876|doi=10.1002/wcms.93|s2cid=57101524 }}</ref> |
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<ref name="ParrishBurns2017">{{cite journal|last1=Parrish|first1=Robert M.|last2=Burns|first2=Lori A.|last3=Smith|first3=Daniel G. A.|last4=Simmonett|first4=Andrew C.|last5=DePrince|first5=A. Eugene|last6=Hohenstein|first6=Edward G.|last7=Bozkaya|first7=Uğur|last8=Sokolov|first8=Alexander Yu.|last9=Di Remigio|first9=Roberto|last10=Richard|first10=Ryan M.|last11=Gonthier|first11=Jérôme F.|last12=James|first12=Andrew M.|last13=McAlexander|first13=Harley R.|last14=Kumar|first14=Ashutosh|last15=Saitow|first15=Masaaki|last16=Wang|first16=Xiao|last17=Pritchard|first17=Benjamin P.|last18=Verma|first18=Prakash|last19=Schaefer|first19=Henry F.|last20=Patkowski|first20=Konrad|last21=King|first21=Rollin A.|last22=Valeev|first22=Edward F.|last23=Evangelista|first23=Francesco A.|last24=Turney|first24=Justin M.|last25=Crawford|first25=T. Daniel|last26=Sherrill|first26=C. David|title=Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability|journal=Journal of Chemical Theory and Computation|year=2017|issn=1549-9618|doi=10.1021/acs.jctc.7b00174}}</ref> |
<ref name="ParrishBurns2017">{{cite journal|last1=Parrish|first1=Robert M.|last2=Burns|first2=Lori A.|last3=Smith|first3=Daniel G. A.|last4=Simmonett|first4=Andrew C.|last5=DePrince|first5=A. Eugene|last6=Hohenstein|first6=Edward G.|last7=Bozkaya|first7=Uğur|last8=Sokolov|first8=Alexander Yu.|last9=Di Remigio|first9=Roberto|last10=Richard|first10=Ryan M.|last11=Gonthier|first11=Jérôme F.|last12=James|first12=Andrew M.|last13=McAlexander|first13=Harley R.|last14=Kumar|first14=Ashutosh|last15=Saitow|first15=Masaaki|last16=Wang|first16=Xiao|last17=Pritchard|first17=Benjamin P.|last18=Verma|first18=Prakash|last19=Schaefer|first19=Henry F.|last20=Patkowski|first20=Konrad|last21=King|first21=Rollin A.|last22=Valeev|first22=Edward F.|last23=Evangelista|first23=Francesco A.|last24=Turney|first24=Justin M.|last25=Crawford|first25=T. Daniel|last26=Sherrill|first26=C. David|title=Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability|journal=Journal of Chemical Theory and Computation|volume=13|issue=7|pages=3185–3197|year=2017|issn=1549-9618|doi=10.1021/acs.jctc.7b00174|pmid=28489372|pmc=7495355 |url=https://authors.library.caltech.edu/77457/1/acs%252Ejctc%252E7b00174.pdf}}</ref> |
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<ref name="Kahn2017">{{cite news|last1=Kahn|first1=Jeremy|title=Google Debuts Software to Open Up Quantum Computers for Chemists|url=https://www.bloomberg.com/news/articles/2017-10-23/google-debuts-software-to-open-up-quantum-computers-for-chemists|access-date=8 April 2018|work=Bloomberg Technology|publisher=Bloomberg LP|date=October 23, 2017|ref=Kahn2017}}</ref> |
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<ref name="Smith2020">{{cite journal |last1=Smith|first1=Daniel G. A.|last2=Burns|first2=Lori A.|last3=Simmonett|first3=Andrew C.|last4=Parrish|first4=Robert M.|last5=Schieber |first5=Matthew C. |last6=Galvelis |first6=Raimondas |last7=Kraus |first7=Peter |last8=Kruse |first8=Holger |last9=Di Remigio |first9=Roberto |last10=Alenaizan |first10=Asem |last11=James |first11=Andrew M |last12=Lehtola |first12=Susi |last13=Misiewicz |first13=Jonathon P. |last14=Scheuer |first14=Maximilian |last15=Shaw |first15=Robert A. |last16=Schriber |first16=Jeffrey B. |last17=Xie |first17=Yi |last18=Glick |first18=Zachary L. |last19=Sirianni |first19=Dominic A. |last20=O'Brien |first20=Joseph Senan |last21=Waldrop |first21=Jonathan M. |last22=Kumar |first22=Ashutosh |last23=Hohenstein |first23=Edward G. |last24=Pritchard |first24=Benjamin P. |last25=Brooks |first25=Bernard R. |last26=Schaefer III|first26=Henry F. |last27=Sokolov |first27=Alexander Yu. |last28=Patkowski |first28=Konrad |last29=DePrince |first29=A. Eugene |last30=Bozkaya |first30=Uğur |last31=King |first31=Rollin A. |last32=Evangelista |first32=Francesco A. |last33=Turney |first33=Justin M. |last34=Crawford |first34=T. Daniel |last35=Sherrill |first35=C. David | title=Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry|journal=Journal of Chemical Physics|volume=152|pages=184108|year=2020|issue=18 |doi=10.1063/5.0006002|pmid=32414239|pmc=7228781 |bibcode=2020JChPh.152r4108S |hdl=10138/321376 |hdl-access=free }}</ref> |
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}} |
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==External links== |
==External links== |
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*[http://www.psicode.org Psi4 Homepage] |
* [http://www.psicode.org Psi4 Homepage] |
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*[https://github.com/psi4/psi4 Psi4 Source Code (GitHub)] |
* [https://github.com/psi4/psi4 Psi4 Source Code (GitHub)] |
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⚫ | |||
{{DEFAULTSORT:Psi (Computational Chemistry)}} |
{{DEFAULTSORT:Psi (Computational Chemistry)}} |
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[[Category:Free chemistry software]] |
[[Category:Free chemistry software]] |
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[[Category:Chemistry software for Linux]] |
[[Category:Chemistry software for Linux]] |
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{{chem-stub}} |
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⚫ |
Latest revision as of 11:50, 15 October 2023
Developer(s) | The Psi4 Project |
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Stable release | Psi4 1.8
/ May 11, 2023[1] |
Repository | |
Written in | C++, Python |
Operating system | Linux, Microsoft Windows, Mac OS X |
Type | Computational chemistry |
License | GPL |
Website | http://www.psicode.org |
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.[2][3] The program can compute energies, optimize molecular geometries, and compute vibrational frequencies.[2][3] The major part of the program is written in C++, while Python API is also available, which allows users to perform complex computations or automate tasks easily.[2][4][5][6]
Psi4 is the latest release of the program package - it is open source, released as free under the GPL through GitHub. Primary development of Psi4 is currently performed by the research groups of David Sherrill (Georgia Tech), T. Daniel Crawford (Virginia Tech), Francesco Evangelista (Emory University), and Henry F. Schaefer, III (University of Georgia), with substantial contributions by Justin Turney (University of Georgia), Andy Simmonett (NIH), and Rollin King (Bethel University).[2][4][5][6] Psi4 is available on Linux releases such as Fedora and Ubuntu.
Features
[edit]The basic capabilities of Psi are concentrated around the following methods[2] of quantum chemistry:
- Hartree–Fock method
- Density functional theory
- Møller–Plesset perturbation theory
- Coupled cluster
- CASSCF
- multireference configuration interaction methods
- symmetry-adapted perturbation theory
Several methods are available for computing excited electronic states, including configuration interaction singles (CIS), the random phase approximation (RPA), time-dependent density functional theory (TD-DFT), and equation-of-motion coupled cluster (EOM-CCSD).[2]
Psi4 has introduced the density-fitting approximation in many portions of the code, leading to faster computations and reduced I/O requirements.[2][4][5]
Psi4 is the preferred quantum chemistry backend for the OpenFermion project, which seeks to perform quantum chemistry computations on quantum computers.[7]
In Psi4 1.4,[6] the program was adapted to facilitate high-throughput workflows and can be connected to BrianQC to speed up calculations for Hartree-Fock and Density functional theory methods.
See also
[edit]References
[edit]- ^ "v1.8 — May 2023". May 11, 2023. Retrieved September 2, 2023.
- ^ a b c d e f g "Psi4: Open-Source Quantum Chemistry". The PSI4 Project. Retrieved 2017-07-06.
- ^ a b Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan (2016). "Open source molecular modeling". Journal of Molecular Graphics and Modelling. 69: 127–143. doi:10.1016/j.jmgm.2016.07.008. ISSN 1093-3263. PMC 5037051. PMID 27631126.
- ^ a b c Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.; Hohenstein, Edward G.; Evangelista, Francesco A.; Fermann, Justin T.; Mintz, Benjamin J.; Burns, Lori A.; Wilke, Jeremiah J.; Abrams, Micah L.; Russ, Nicholas J.; Leininger, Matthew L.; Janssen, Curtis L.; Seidl, Edward T.; Allen, Wesley D.; Schaefer, Henry F.; King, Rollin A.; Valeev, Edward F.; Sherrill, C. David; Crawford, T. Daniel (2012). "Psi4: an open-source ab initio electronic structure program". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (4): 556–565. doi:10.1002/wcms.93. ISSN 1759-0876. S2CID 57101524.
- ^ a b c Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.; Simmonett, Andrew C.; DePrince, A. Eugene; Hohenstein, Edward G.; Bozkaya, Uğur; Sokolov, Alexander Yu.; Di Remigio, Roberto; Richard, Ryan M.; Gonthier, Jérôme F.; James, Andrew M.; McAlexander, Harley R.; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P.; Verma, Prakash; Schaefer, Henry F.; Patkowski, Konrad; King, Rollin A.; Valeev, Edward F.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David (2017). "Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability" (PDF). Journal of Chemical Theory and Computation. 13 (7): 3185–3197. doi:10.1021/acs.jctc.7b00174. ISSN 1549-9618. PMC 7495355. PMID 28489372.
- ^ a b c Smith, Daniel G. A.; Burns, Lori A.; Simmonett, Andrew C.; Parrish, Robert M.; Schieber, Matthew C.; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; James, Andrew M; Lehtola, Susi; Misiewicz, Jonathon P.; Scheuer, Maximilian; Shaw, Robert A.; Schriber, Jeffrey B.; Xie, Yi; Glick, Zachary L.; Sirianni, Dominic A.; O'Brien, Joseph Senan; Waldrop, Jonathan M.; Kumar, Ashutosh; Hohenstein, Edward G.; Pritchard, Benjamin P.; Brooks, Bernard R.; Schaefer III, Henry F.; Sokolov, Alexander Yu.; Patkowski, Konrad; DePrince, A. Eugene; Bozkaya, Uğur; King, Rollin A.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David (2020). "Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry". Journal of Chemical Physics. 152 (18): 184108. Bibcode:2020JChPh.152r4108S. doi:10.1063/5.0006002. hdl:10138/321376. PMC 7228781. PMID 32414239.
- ^ Kahn, Jeremy (October 23, 2017). "Google Debuts Software to Open Up Quantum Computers for Chemists". Bloomberg Technology. Bloomberg LP. Retrieved 8 April 2018.