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Electronic Structure Software

Thanks to decades of developments and countless theoretical, methodological and algorithmic advances, many of them published in The Journal of Chemical Physics, the electronic structure community now has a wonderfully diverse arsenal of software packages available for performing calculations on molecules and materials. The calculations that can be performed with these packages range from high level predictions of the ground and excited electronic states of gas phase molecules, to "ab initio molecular dynamics" simulations of condensed phase materials, to the calculation of spectroscopic properties and experimental observables. Results from these codes have transformed our understanding of molecules and materials, have helped to guide the development of new materials, and to interpret and understand countless experimental results. The purpose of this Special Topic is to provide a single volume overview of some of the available electronic structure packages, of their functionalities, and of what makes each package unique.

Guest Editors: Angelos Michaelides, David Manolopoulos, Todd Martinez and David Sherrill

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C. David Sherrill; David E. Manolopoulos; Todd J. Martínez; Angelos Michaelides
Chong Peng; Cannada A. Lewis; Xiao Wang; Marjory C. Clement; Karl Pierce; Varun Rishi; Fabijan Pavošević; Samuel Slattery; Jinmei Zhang; Nakul Teke; Ashutosh Kumar; Conner Masteran; Andrey Asadchev; Justus A. Calvin; Edward F. Valeev
Kai Guther; Robert J. Anderson; Nick S. Blunt; Nikolay A. Bogdanov; Deidre Cleland; Nike Dattani; Werner Dobrautz; Khaldoon Ghanem; Peter Jeszenszki; Niklas Liebermann; Giovanni Li Manni; Alexander Y. Lozovoi; Hongjun Luo; Dongxia Ma; Florian Merz; Catherine Overy; Markus Rampp; Pradipta Kumar Samanta; Lauretta R. Schwarz; James J. Shepherd; Simon D. Smart; Eugenio Vitale; Oskar Weser; George H. Booth; Ali Alavi
Micael J. T. Oliveira; Nick Papior; Yann Pouillon; Volker Blum; Emilio Artacho; Damien Caliste; Fabiano Corsetti; Stefano de Gironcoli; Alin M. Elena; Alberto García; Víctor M. García-Suárez; Luigi Genovese; William P. Huhn; Georg Huhs; Sebastian Kokott; Emine Küçükbenli; Ask H. Larsen; Alfio Lazzaro; Irina V. Lebedeva; Yingzhou Li; David López-Durán; Pablo López-Tarifa; Martin Lüders; Miguel A. L. Marques; Jan Minar; Stephan Mohr; Arash A. Mostofi; Alan O’Cais; Mike C. Payne; Thomas Ruh; Daniel G. A. Smith; José M. Soler; David A. Strubbe; Nicolas Tancogne-Dejean; Dominic Tildesley; Marc Torrent; Victor Wen-zhe Yu
Qiming Sun; Xing Zhang; Samragni Banerjee; Peng Bao; Marc Barbry; Nick S. Blunt; Nikolay A. Bogdanov; George H. Booth; Jia Chen; Zhi-Hao Cui; Janus J. Eriksen; Yang Gao; Sheng Guo; Jan Hermann; Matthew R. Hermes; Kevin Koh; Peter Koval; Susi Lehtola; Zhendong Li; Junzi Liu; Narbe Mardirossian; James D. McClain; Mario Motta; Bastien Mussard; Hung Q. Pham; Artem Pulkin; Wirawan Purwanto; Paul J. Robinson; Enrico Ronca; Elvira R. Sayfutyarova; Maximilian Scheurer; Henry F. Schurkus; James E. T. Smith; Chong Sun; Shi-Ning Sun; Shiv Upadhyay; Lucas K. Wagner; Xiao Wang; Alec White; James Daniel Whitfield; Mark J. Williamson; Sebastian Wouters; Jun Yang; Jason M. Yu; Tianyu Zhu; Timothy C. Berkelbach; Sandeep Sharma; Alexander Yu. Sokolov; Garnet Kin-Lic Chan
Frank Neese; Frank Wennmohs; Ute Becker; Christoph Riplinger
Stefan Seritan; Christoph Bannwarth; B. Scott Fales; Edward G. Hohenstein; Sara I. L. Kokkila-Schumacher; Nathan Luehr; James W. Snyder, Jr.; Chenchen Song; Alexey V. Titov; Ivan S. Ufimtsev; Todd J. Martínez
Jógvan Magnus Haugaard Olsen; Simen Reine; Olav Vahtras; Erik Kjellgren; Peter Reinholdt; Karen Oda Hjorth Dundas; Xin Li; Janusz Cukras; Magnus Ringholm; Erik D. Hedegård; Roberto Di Remigio; Nanna H. List; Rasmus Faber; Bruno Nunes Cabral Tenorio; Radovan Bast; Thomas Bondo Pedersen; Zilvinas Rinkevicius; Stephan P. A. Sauer; Kurt V. Mikkelsen; Jacob Kongsted; Sonia Coriani; Kenneth Ruud; Trygve Helgaker; Hans Jørgen Aa. Jensen; Patrick Norman
Francesco Aquilante; Jochen Autschbach; Alberto Baiardi; Stefano Battaglia; Veniamin A. Borin; Liviu F. Chibotaru; Irene Conti; Luca De Vico; Mickaël Delcey; Ignacio Fdez. Galván; Nicolas Ferré; Leon Freitag; Marco Garavelli; Xuejun Gong; Stefan Knecht; Ernst D. Larsson; Roland Lindh; Marcus Lundberg; Per Åke Malmqvist; Artur Nenov; Jesper Norell; Michael Odelius; Massimo Olivucci; Thomas B. Pedersen; Laura Pedraza-González; Quan M. Phung; Kristine Pierloot; Markus Reiher; Igor Schapiro; Javier Segarra-Martí; Francesco Segatta; Luis Seijo; Saumik Sen; Dumitru-Claudiu Sergentu; Christopher J. Stein; Liviu Ungur; Morgane Vacher; Alessio Valentini; Valera Veryazov
Devin A. Matthews; Lan Cheng; Michael E. Harding; Filippo Lipparini; Stella Stopkowicz; Thomas-C. Jagau; Péter G. Szalay; Jürgen Gauss; John F. Stanton
Kousuke Nakano; Claudio Attaccalite; Matteo Barborini; Luca Capriotti; Michele Casula; Emanuele Coccia; Mario Dagrada; Claudio Genovese; Ye Luo; Guglielmo Mazzola; Andrea Zen; Sandro Sorella
Alberto García; Nick Papior; Arsalan Akhtar; Emilio Artacho; Volker Blum; Emanuele Bosoni; Pedro Brandimarte; Mads Brandbyge; J. I. Cerdá; Fabiano Corsetti; Ramón Cuadrado; Vladimir Dikan; Jaime Ferrer; Julian Gale; Pablo García-Fernández; V. M. García-Suárez; Sandra García; Georg Huhs; Sergio Illera; Richard Korytár; Peter Koval; Irina Lebedeva; Lin Lin; Pablo López-Tarifa; Sara G. Mayo; Stephan Mohr; Pablo Ordejón; Andrei Postnikov; Yann Pouillon; Miguel Pruneda; Roberto Robles; Daniel Sánchez-Portal; Jose M. Soler; Rafi Ullah; Victor Wen-zhe Yu; Javier Junquera
Roberto Dovesi; Fabien Pascale; Bartolomeo Civalleri; Klaus Doll; Nicholas M. Harrison; Ian Bush; Philippe D’Arco; Yves Noël; Michel Rérat; Philippe Carbonnière; Mauro Causà; Simone Salustro; Valentina Lacivita; Bernard Kirtman; Anna Maria Ferrari; Francesco Silvio Gentile; Jacopo Baima; Mauro Ferrero; Raffaella Demichelis; Marco De La Pierre
Sergiy Bubin; Ludwik Adamowicz
Trond Saue; Radovan Bast; André Severo Pereira Gomes; Hans Jørgen Aa. Jensen; Lucas Visscher; Ignacio Agustín Aucar; Roberto Di Remigio; Kenneth G. Dyall; Ephraim Eliav; Elke Fasshauer; Timo Fleig; Loïc Halbert; Erik Donovan Hedegård; Benjamin Helmich-Paris; Miroslav Iliaš; Christoph R. Jacob; Stefan Knecht; Jon K. Laerdahl; Marta L. Vidal; Malaya K. Nayak; Małgorzata Olejniczak; Jógvan Magnus Haugaard Olsen; Markus Pernpointner; Bruno Senjean; Avijit Shee; Ayaki Sunaga; Joost N. P. van Stralen
Laura E. Ratcliff; William Dawson; Giuseppe Fisicaro; Damien Caliste; Stephan Mohr; Augustin Degomme; Brice Videau; Viviana Cristiglio; Martina Stella; Marco D’Alessandro; Stefan Goedecker; Takahito Nakajima; Thierry Deutsch; Luigi Genovese
Thomas D. Kühne; Marcella Iannuzzi; Mauro Del Ben; Vladimir V. Rybkin; Patrick Seewald; Frederick Stein; Teodoro Laino; Rustam Z. Khaliullin; Ole Schütt; Florian Schiffmann; Dorothea Golze; Jan Wilhelm; Sergey Chulkov; Mohammad Hossein Bani-Hashemian; Valéry Weber; Urban Borštnik; Mathieu Taillefumier; Alice Shoshana Jakobovits; Alfio Lazzaro; Hans Pabst; Tiziano Müller; Robert Schade; Manuel Guidon; Samuel Andermatt; Nico Holmberg; Gregory K. Schenter; Anna Hehn; Augustin Bussy; Fabian Belleflamme; Gloria Tabacchi; Andreas Glöß; Michael Lass; Iain Bethune; Christopher J. Mundy; Christian Plessl; Matt Watkins; Joost VandeVondele; Matthias Krack; Jürg Hutter
Javier Garcia; Rafał Podeszwa; Krzysztof Szalewicz
Daniel G. A. Smith; Lori A. Burns; Andrew C. Simmonett; Robert M. Parrish; Matthew C. Schieber; Raimondas Galvelis; Peter Kraus; Holger Kruse; Roberto Di Remigio; Asem Alenaizan; Andrew M. James; Susi Lehtola; Jonathon P. Misiewicz; Maximilian Scheurer; Robert A. Shaw; Jeffrey B. Schriber; Yi Xie; Zachary L. Glick; Dominic A. Sirianni; Joseph Senan O’Brien; Jonathan M. Waldrop; Ashutosh Kumar; Edward G. Hohenstein; Benjamin P. Pritchard; Bernard R. Brooks; Henry F. Schaefer, III; Alexander Yu. Sokolov; Konrad Patkowski; A. Eugene DePrince, III; Uğur Bozkaya; Rollin A. King; Francesco A. Evangelista; Justin M. Turney; T. Daniel Crawford; C. David Sherrill
Sree Ganesh Balasubramani; Guo P. Chen; Sonia Coriani; Michael Diedenhofen; Marius S. Frank; Yannick J. Franzke; Filipp Furche; Robin Grotjahn; Michael E. Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D. Nguyen; Shane M. Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P. Tew; Christoph van Wüllen; Vamsee K. Voora; Florian Weigend; Artur Wodyński; Jason M. Yu
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