<i>e</i> <i>T</i> 2.0: An efficient open-source molecular electronic structure program
Abstract
The eT program is an open-source electronic structure program with an emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic structure programs and, in some cases, outperforming commercial alternatives. However, eT is more than a coupled cluster program; other models based on wave function theory (such as full and reduced-space configuration interaction and a variety of self-consistent field models) and density functional theory are supported. The second major release of the program, eT 2.0, has specialized functionality for strong light–matter coupling conditions. In addition, it includes a wide range of optimizations and algorithmic improvements, as well as new capabilities for exploring potential energy surfaces and for modeling experiments in the ultraviolet and X-ray regimes. Molecular gradients are now available at the coupled cluster level, and high-accuracy spectroscopic simulations are available at reduced computational cost within the multilevel coupled cluster and multiscale frameworks. We present the modifications to the program since its first major release, eT 1.0, highlighting some notable new features and demonstrating the performance of the new version relative to the first release and to other established electronic structure programs.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (37)
Sarai Dery Folkestad
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Eirik F. Kjønstad
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Alexander C. Paul
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Rolf H. Myhre
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Riccardo Alessandro
Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia 3 , 06123 Perugia,
Sara Angelico
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Alice Balbi
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Alberto Barlini
Scuola Normale Superiore 4 , Piazza dei Cavalieri, 7, 56126 Pisa PI,
Andrea Bianchi
Scuola Normale Superiore 2 , Piazza dei Cavalieri 7, 56126 Pisa, PI,
Chiara Cappelli
Scuola Normale Superiore 4 , Piazza dei Cavalieri, 7, 56126 Pisa PI,
Matteo Castagnola
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Sonia Coriani
Department of Chemistry
Yassir El Moutaoukal
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Tommaso Giovannini
Department of Physics, University of Rome Tor Vergata and INFN 6 , Via della Ricerca Scientifica 1, 00133 Rome,
Linda Goletto
Scuola Normale Superiore 4 , Piazza dei Cavalieri, 7, 56126 Pisa PI,
Tor S. Haugland
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Daniel Hollas
School of Chemistry, University of Bristol 1 , Bristol BS8 1TS,
Ida-Marie Høyvik
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Marcus T. Lexander
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Doroteja Lipovec
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Gioia Marrazzini
Scuola Normale Superiore 4 , Piazza dei Cavalieri, 7, 56126 Pisa PI,
Torsha Moitra
DTU Chemistry—Department of Chemistry, Technical University of Denmark 5 , DK-2800 Kongens Lyngby,
Ylva Os
Department of Chemistry, The Arctic University of Norway 9 , 9037 Tromsø,
Regina Paul
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Jacob Pedersen
Department of Chemistry
Matteo Rinaldi
Rosario R. Riso
Department of Chemistry, Norwegian University of Science and Technology, NTNU 1 , 7491 Trondheim,
Sander Roet
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Enrico Ronca
Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia 3 , 06123 Perugia,
Federico Rossi
Bendik S. Sannes
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Anna Kristina Schnack-Petersen
DTU Chemistry—Department of Chemistry, Technical University of Denmark 5 , DK-2800 Kongens Lyngby,
Andreas S. Skeidsvoll
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Leo Stoll
Department of Chemistry, Norwegian University of Science and Technology 1 , 7491 Trondheim,
Guillaume Thiam
Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia 3 , 06123 Perugia,
Jan Haakon M. Trabski
Department of Chemistry, Norwegian University of Science and Technology, NTNU 1 , 7491 Trondheim,
Henrik Koch
Department of Chemistry, Norwegian University of Science and Technology, NTNU 1 , 7491 Trondheim,