Details

Autor(en) / Beteiligte

• Folkestad, Sarai D
• Kjønstad, Eirik F
• Myhre, Rolf H
• Andersen, Josefine H
• Balbi, Alice
• Coriani, Sonia
• Giovannini, Tommaso
• Goletto, Linda
• Haugland, Tor S
• Hutcheson, Anders
• Høyvik, Ida-Marie
• Moitra, Torsha
• Paul, Alexander C
• Scavino, Marco
• Skeidsvoll, Andreas S
• Tveten, Åsmund H
• Koch, Henrik

Titel

e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

Ist Teil von

• The Journal of chemical physics, 2020-05, Vol.152 (18), p.184103

Ort / Verlag

United States

Erscheinungsjahr

2020

Quelle

AIP Journals Complete

Beschreibungen/Notizen

• The e program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion oscillator strengths, for CCS, CC2, CCSD, and CC3. Furthermore, e provides unique capabilities such as multilevel Hartree-Fock and multilevel CC2, real-time propagation for CCS and CCSD, and efficient CC3 oscillator strengths. With a coupled cluster code based on an efficient Cholesky decomposition algorithm for the electronic repulsion integrals, e has similar advantages as codes using density fitting, but with strict error control. Here, we present the main features of the program and demonstrate its performance through example calculations. Because of its availability, performance, and unique capabilities, we expect e to become a valuable resource to the electronic structure community.