Journal Article10.1002/WCMS.93
Psi4: an open-source ab initio electronic structure program
Justin M. Turney,Andrew C. Simmonett,Robert M. Parrish,Edward G. Hohenstein,Francesco A. Evangelista,Justin T. Fermann,Benjamin 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 +19 more
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TL;DR: The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster and 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.
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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.
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao,Zhengting Gan,Evgeny Epifanovsky,Andrew T. B. Gilbert,Michael Wormit,Joerg Kussmann,Adrian W. Lange,Andrew Behn,Jia Deng,Xintian Feng,Debashree Ghosh,Matthew Goldey,Paul R. Horn,Leif D. Jacobson,Ilya Kaliman,Rustam Z. Khaliullin,Tomasz Kuś,Arie Landau,Jie Liu,Emil Proynov,Young Min Rhee,Ryan M. Richard,Mary A. Rohrdanz,Ryan P. Steele,Eric J. Sundstrom,H. Lee Woodcock,Paul M. Zimmerman,Dmitry Zuev,Ben Albrecht,Ethan Alguire,Brian J. Austin,Gregory J. O. Beran,Yves A. Bernard,Eric J. Berquist,Kai Brandhorst,Ksenia B. Bravaya,Shawn T. Brown,David Casanova,Chun-Min Chang,Yunqing Chen,Siu Hung Chien,Kristina D. Closser,Deborah L. Crittenden,Michael Diedenhofen,Robert A. DiStasio,Hainam Do,Anthony D. Dutoi,Richard G. Edgar,Shervin Fatehi,Laszlo Fusti-Molnar,An Ghysels,Anna Golubeva-Zadorozhnaya,Joseph Gomes,Magnus W. D. Hanson-Heine,Philipp H. P. Harbach,Andreas W. Hauser,Edward G. Hohenstein,Zachary C. Holden,Thomas-C. Jagau,Hyunjun Ji,Benjamin Kaduk,Kirill Khistyaev,Jae-Hoon Kim,Jihan Kim,Rollin A. King,Phil Klunzinger,Dmytro Kosenkov,Tim Kowalczyk,Caroline M. Krauter,Ka Un Lao,Adèle D. Laurent,Keith V. Lawler,Sergey V. Levchenko,Ching Yeh Lin,Fenglai Liu,Ester Livshits,Rohini C. Lochan,Arne Luenser,Prashant Uday Manohar,Samuel F. Manzer,Shan-Ping Mao,Narbe Mardirossian,Aleksandr V. Marenich,Simon A. Maurer,Nicholas J. Mayhall,Eric Neuscamman,C. Melania Oana,Roberto Olivares-Amaya,Darragh P. O’Neill,John Parkhill,Trilisa M. Perrine,Roberto Peverati,Alexander Prociuk,Dirk R. Rehn,Edina Rosta,Nicholas J. Russ,Shaama Mallikarjun Sharada,Sandeep Sharma,David W. Small,Alexander J. Sodt,Tamar Stein,David Stück,Yu-Chuan Su,Alex J. W. Thom,Takashi Tsuchimochi,Vitalii Vanovschi,Leslie Vogt,Oleg A. Vydrov,Tao Wang,Mark A. Watson,Jan Wenzel,Alec F. White,Christopher F. Williams,Jun Yang,Sina Yeganeh,Shane R. Yost,Zhi-Qiang You,Igor Ying Zhang,Xing Zhang,Yan Zhao,Bernard R. Brooks,Garnet Kin-Lic Chan,Daniel M. Chipman,Christopher J. Cramer,William A. Goddard,Mark S. Gordon,Warren J. Hehre,Andreas Klamt,Henry F. Schaefer,Michael W. Schmidt,C. David Sherrill,Donald G. Truhlar,Arieh Warshel,Xin Xu,Alán Aspuru-Guzik,Roi Baer,Alexis T. Bell,Nicholas A. Besley,Jeng-Da Chai,Andreas Dreuw,Barry D. Dunietz,Thomas R. Furlani,Steven R. Gwaltney,Chao-Ping Hsu,Yousung Jung,Jing Kong,Daniel S. Lambrecht,WanZhen Liang,Christian Ochsenfeld,Vitaly A. Rassolov,Lyudmila V. Slipchenko,Joseph E. Subotnik,Troy Van Voorhis,John M. Herbert,Anna I. Krylov,Peter Gill,Martin Head-Gordon +156 more
TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.
PySCF: the Python-based simulations of chemistry framework
Qiming Sun,Timothy C. Berkelbach,Nick S. Blunt,Nick S. Blunt,George H. Booth,Sheng Guo,Sheng Guo,Zhendong Li,Junzi Liu,James McClain,James McClain,Elvira R. Sayfutyarova,Elvira R. Sayfutyarova,Sandeep Sharma,Sebastian Wouters,Garnet Kin-Lic Chan +15 more
TL;DR: The capabilities and design philosophy of the current version of the PySCF package are document, which is as efficient as the best existing C or Fortran‐based quantum chemistry programs.
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish,Lori A. Burns,Daniel G. A. Smith,Andrew C. Simmonett,A. Eugene DePrince,Edward G. Hohenstein,Uğur Bozkaya,Alexander Yu. Sokolov,Roberto Di Remigio,Ryan M. Richard,Jérôme F. Gonthier,Andrew M. James,Harley R. McAlexander,Ashutosh Kumar,Masaaki Saitow,Xiao Wang,Benjamin P. Pritchard,Prakash Verma,Henry F. Schaefer,Konrad Patkowski,Rollin A. King,Edward F. Valeev,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +25 more
TL;DR: A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements.
Recent developments in the general atomic and molecular electronic structure system.
Giuseppe M. J. Barca,Colleen Bertoni,Laura Carrington,Dipayan Datta,Nuwan De Silva,J. Emiliano Deustua,Dmitri G. Fedorov,Jeffrey R. Gour,Anastasia O. Gunina,Emilie B. Guidez,Taylor Harville,Stephan Irle,Joe Ivanic,Karol Kowalski,Sarom S. Leang,Hui Li,Wei Li,Jesse J. Lutz,Ilias Magoulas,Joani Mato,Vladimir Mironov,Hiroya Nakata,Buu Q. Pham,Piotr Piecuch,David Poole,Spencer R. Pruitt,Alistair P. Rendell,Luke Roskop,Klaus Ruedenberg,Tosaporn Sattasathuchana,Michael W. Schmidt,Jun Shen,Lyudmila V. Slipchenko,Masha Sosonkina,Vaibhav Sundriyal,Ananta Tiwari,Jorge L. Galvez Vallejo,Bryce Westheimer,Marta Włoch,Peng Xu,Federico Zahariev,Mark S. Gordon +41 more
TL;DR: A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.
Progress towards practical quantum variational algorithms
TL;DR: In this paper, the authors proposed a simple-to-implement class of quantum states motivated by adiabatic state preparation, which can be used in variational approaches, optimizing parameters in the circuit to minimize the energy of the constructed quantum state for a given problem Hamiltonian.
References
Hybrid functionals based on a screened Coulomb potential
TL;DR: In this paper, a new hybrid density functional based on a screened Coulomb potential for the exchange interaction is proposed, which enables fast and accurate hybrid calculations, even of usually difficult metallic systems.
17.6K
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
TL;DR: In this article, a density matrix formulation of the super-CI MCSCF method is presented, where the MC expansion is assumed to be complete in an active subset of the orbital space, and the corresponding CI problem is solved by a direct scheme using the unitary group approach.
3.6K
Convergence acceleration of iterative sequences. the case of scf iteration
TL;DR: In this article, a procedure is given for accelerating the convergence of slowly converging quasi-Newton-Raphson type algorithms for large systems of linear equations, where the number of parameters is so large that the calculation and storage of the hessian is no longer practical.
2.6K
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
TL;DR: In this article, the authors present convergence properties of Multipole Expansion of Intermolecular Interaction Operator (MEI) and van der Waals constants (VWC).
2.6K
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
TL;DR: In this paper, a comprehensive overview of the equation of motion coupled-cluster (EOM•CC) method and its application to molecular systems is presented by exploiting the biorthogonal nature of the theory, it is shown that excited state properties and transition strengths can be evaluated via a generalized expectation value approach that incorporates both the bra and ket state wave functions.
2.5K