%0 Journal Article %1 psi4 %A Turney, Justin M. %A Simmonett, Andrew C. %A Parrish, Robert M. %A Hohenstein, Edward G. %A Evangelista, Francesco A. %A Fermann, Justin T. %A Mintz, Benjamin J. %A Burns, Lori A. %A Wilke, Jeremiah J. %A Abrams, Micah L. %A Russ, Nicholas J. %A Leininger, Matthew L. %A Janssen, Curtis L. %A Seidl, Edward T. %A Allen, Wesley D. %A Schaefer, Henry F. %A King, Rollin A. %A Valeev, Edward F. %A Sherrill, C. David %A Crawford, T. Daniel %D 2012 %I John Wiley & Sons, Inc. %J Wiley Interdisciplinary Reviews: Computational Molecular Science %K qc %N 4 %P 556--565 %R 10.1002/wcms.93 %T Psi4: an open-source ab initio electronic structure program %U http://dx.doi.org/10.1002/wcms.93 %V 2 %X 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.

@article{psi4, abstract = {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.}, added-at = {2016-06-16T16:58:47.000+0200}, author = {Turney, Justin M. and Simmonett, Andrew C. and Parrish, Robert M. and Hohenstein, Edward G. and Evangelista, Francesco A. and Fermann, Justin T. and Mintz, Benjamin J. and Burns, Lori A. and Wilke, Jeremiah J. and Abrams, Micah L. and Russ, Nicholas J. and Leininger, Matthew L. and Janssen, Curtis L. and Seidl, Edward T. and Allen, Wesley D. and Schaefer, Henry F. and King, Rollin A. and Valeev, Edward F. and Sherrill, C. David and Crawford, T. Daniel}, biburl = {https://www.bibsonomy.org/bibtex/23c33794dc0713dcf80a5211b768efa4e/aschild}, description = {Psi4: an open-source ab initio electronic structure program - Turney - 2011 - Wiley Interdisciplinary Reviews: Computational Molecular Science - Wiley Online Library}, doi = {10.1002/wcms.93}, interhash = {7f1bcfb706a5486d8421af74d4de119f}, intrahash = {3c33794dc0713dcf80a5211b768efa4e}, issn = {1759-0884}, journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science}, keywords = {qc}, number = 4, pages = {556--565}, publisher = {John Wiley & Sons, Inc.}, timestamp = {2016-06-16T16:58:47.000+0200}, title = {Psi4: an open-source ab initio electronic structure program}, url = {http://dx.doi.org/10.1002/wcms.93}, volume = 2, year = 2012 }