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RESEARCH PRODUCT
Psi4: an open-source ab initio electronic structure program
Lori A. BurnsNicholas J. RussRollin A. KingAndrew C. SimmonettMatthew L. LeiningerEdward T. SeidlJustin M. TurneyRobert M. ParrishCurtis L. JanssenJustin T. FermannWesley D. AllenFrancesco A. EvangelistaEdward F. ValeevMicah L. AbramsC. David SherrillJeremiah J. WilkeEdward G. HohensteinT. Daniel CrawfordBenjamin MintzHenry F. Schaefersubject
Theoretical computer scienceComputer scienceProgramming languageComputationAb initioElectronic structureConfiguration interactionPython (programming language)computer.software_genreBiochemistryComputer Science ApplicationsComputational MathematicsCoupled clusterScripting languageMaterials ChemistryPhysical and Theoretical ChemistrycomputerLicensecomputer.programming_languagedescription
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high-efficiency computations of both standard and emerging electronic structure methods on conventional and high-performance parallel computer architectures. Psi4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, Psi4 is available through an open-source license to the entire scientific community. © 2011 John Wiley & Sons, Ltd.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-10-31 | Wiley Interdisciplinary Reviews: Computational Molecular Science |