PSI (computational chemistry): Difference between revisions
Content deleted Content added
CDSherrill (talk | contribs) mNo edit summary |
CDSherrill (talk | contribs) No edit summary |
||
| Line 15: | Line 15: | ||
| website = http://www.psicode.org |
| website = http://www.psicode.org |
||
}} |
}} |
||
'''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 calculation method such as [[Hartree-Fock method]], [[Post-Hartree–Fock]] 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" /><ref name="ParrishBurns2017" /> The major part of the program is written in [[C++]], while [[Python (programming language)|Python]] [[API]] is also available, which allows |
'''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 calculation method such as [[Hartree-Fock method]], [[Post-Hartree–Fock]] 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" /><ref name="ParrishBurns2017" /> 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" /> |
||
'''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 C. 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"/> '''Psi4''' is available on Linux releases such as Fedora and Ubuntu. |
'''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 C. 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"/> '''Psi4''' is available on Linux releases such as Fedora and Ubuntu. |
||
==Features== |
==Features== |
||
| Line 33: | Line 34: | ||
Several methods are available for computing excited electronic states, including [[Configuration interaction|configuration interaction singles]] (CIS), the [[random phase approximation]] (RPA), and equation-of-motion coupled cluster (EOM-CCSD).<ref name=Homepage /> |
Several methods are available for computing excited electronic states, including [[Configuration interaction|configuration interaction singles]] (CIS), the [[random phase approximation]] (RPA), and equation-of-motion coupled cluster (EOM-CCSD).<ref name=Homepage /> |
||
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" /> |
||
'''Psi4''' is the preferred quantum chemistry backend for the OpenFermion project, which seeks to perform quantum chemistry computations on quantum computers.<ref name="Kahn2017"/> |
|||
==See also== |
==See also== |
||
| Line 42: | Line 45: | ||
==References== |
==References== |
||
{{Reflist|refs= |
{{Reflist|refs= |
||
<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|accessdate=2017-07-06}}</ref> |
||
<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=10933263|doi=10.1016/j.jmgm.2016.07.008}}</ref> |
<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=10933263|doi=10.1016/j.jmgm.2016.07.008}}</ref> |
||
<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-sourceab initioelectronic structure program|journal=Wiley Interdisciplinary Reviews: Computational Molecular Science|volume=2|issue=4|year=2012|pages=556–565|issn=17590876|doi=10.1002/wcms.93}}</ref> |
<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-sourceab initioelectronic structure program|journal=Wiley Interdisciplinary Reviews: Computational Molecular Science|volume=2|issue=4|year=2012|pages=556–565|issn=17590876|doi=10.1002/wcms.93}}</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|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|year=2017|issn=1549-9618|doi=10.1021/acs.jctc.7b00174}}</ref> |
||
<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|accessdate=8 April 2018|work=Bloomberg Technology|publisher=Bloomberg LP|date=October 23, 2017|ref=Kahn2017}}</ref> |
|||
}} |
}} |
||
Revision as of 01:47, 8 April 2018
 | This article has multiple issues. Please help improve it or discuss these issues on the talk page. (Learn how and when to remove these messages)
|
| Developer(s) | The Psi4 Project |
|---|---|
| Stable release | Psi4 1.1
/ May 19, 2017 |
| 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 calculation method such as Hartree-Fock method, Post-Hartree–Fock methods and Density functional theory.[1][2] The program can compute energies, optimize molecular geometries, and compute vibrational frequencies.[1][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.[1][4][3]
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 C. 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).[1][4][3] Psi4 is available on Linux releases such as Fedora and Ubuntu.
Features
The basic capabilities of Psi are concentrated around the following methods[1] 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), and equation-of-motion coupled cluster (EOM-CCSD).[1]
Psi4 has introduced the density-fitting approximation in many portions of the code, leading to faster computations and reduced I/O requirements.[1][4][3]
Psi4 is the preferred quantum chemistry backend for the OpenFermion project, which seeks to perform quantum chemistry computations on quantum computers.[5]
See also
References
- ^ 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.
- ^ a b c d 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". Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.7b00174. ISSN 1549-9618.
- ^ 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-sourceab initioelectronic structure program". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (4): 556–565. doi:10.1002/wcms.93. ISSN 1759-0876.
- ^ Kahn, Jeremy (October 23, 2017). "Google Debuts Software to Open Up Quantum Computers for Chemists". Bloomberg Technology. Bloomberg LP. Retrieved 8 April 2018.
External links
 | This chemistry-related article is a stub. You can help Wikipedia by expanding it. |