PSI (computational chemistry): Difference between revisions
Content deleted Content added
m →See also: punctuation fix |
GitHub code link, added symmetry adapted perturbation methods, and updated primary developer list. |
||
| Line 6: | Line 6: | ||
'''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]]). It performs high-accuracy quantum computations on small to medium-sized [[molecule]]s. |
'''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]]). It performs high-accuracy quantum computations on small to medium-sized [[molecule]]s. |
||
'''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 [[ |
'''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 conducted by Daniel Crawford ([[Virginia Tech]]), David Sherrill ([[Georgia Institute of Technology|Georgia Tech]]), Justin Turney ([[University of Georgia]]), and Rollin King ([[Bethel University (Minnesota)|Bethel University]]).<ref>Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco A. Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, Nicholas J. Russ, Matthew L. Leininger, Curtis L. Janssen, Edward T. Seidl, Wesley D. Allen, Henry F. Schaefer, Rollin A. King, Edward F. Valeev, C. David Sherrill, T. Daniel Crawford. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol 2 Issue 4, pages 556–565., 2012. DOI: 10.1002/wcms.93.</ref> '''PSI4''' is available on Linux releases such as Fedora and Ubuntu. |
||
==Features== |
==Features== |
||
| Line 15: | Line 15: | ||
* [[Coupled cluster]] |
* [[Coupled cluster]] |
||
* [[Multi-configurational self-consistent field#Complete active space SCF|CASSCF]] |
* [[Multi-configurational self-consistent field#Complete active space SCF|CASSCF]] |
||
* [[multireference configuration interaction]] methods |
* [[multireference configuration interaction]] methods |
||
* symmetry adapted perturbation methods. |
|||
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). PSI3 also includes the explicitly-correlated MP2-R12 method and the ability to compute the [[Born–Oppenheimer diagonal correction]] using [[configuration interaction]] [[wave function]]s. |
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). PSI3 also includes the explicitly-correlated MP2-R12 method and the ability to compute the [[Born–Oppenheimer diagonal correction]] using [[configuration interaction]] [[wave function]]s. |
||
| Line 29: | Line 30: | ||
==External links== |
==External links== |
||
*[http://www.psicode.org PSI4 Homepage] |
*[http://www.psicode.org PSI4 Homepage] |
||
*[https://github.com/psi4/psi4 PSI4 Source Code] |
|||
{{DEFAULTSORT:Psi (Computational Chemistry)}} |
{{DEFAULTSORT:Psi (Computational Chemistry)}} |
||
Revision as of 00:41, 18 February 2016
 | 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)
|
PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). It performs high-accuracy quantum computations on small to medium-sized molecules.
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 conducted by Daniel Crawford (Virginia Tech), David Sherrill (Georgia Tech), Justin Turney (University of Georgia), and Rollin King (Bethel University).[1] PSI4 is available on Linux releases such as Fedora and Ubuntu.
Features
The basic capabilities of PSI are concentrated around the following methods of quantum chemistry:
- Hartree–Fock method
- Coupled cluster
- CASSCF
- multireference configuration interaction methods
- symmetry adapted perturbation methods.
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). PSI3 also includes the explicitly-correlated MP2-R12 method and the ability to compute the Born–Oppenheimer diagonal correction using configuration interaction wave functions.
See also
References
- ^ Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco A. Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, Nicholas J. Russ, Matthew L. Leininger, Curtis L. Janssen, Edward T. Seidl, Wesley D. Allen, Henry F. Schaefer, Rollin A. King, Edward F. Valeev, C. David Sherrill, T. Daniel Crawford. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol 2 Issue 4, pages 556–565., 2012. DOI: 10.1002/wcms.93.
External links
 | This chemistry-related article is a stub. You can help Wikipedia by expanding it. |