1. E T1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
- Author
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Tommaso Giovannini, Torsha Moitra, Sonia Coriani, Alexander C. Paul, Linda Goletto, Eirik F. Kjønstad, Alice Balbi, Henrik Koch, Tor S. Haugland, Andreas S. Skeidsvoll, Rolf H. Myhre, Marco Scavino, J. Andersen, Ida-Marie Høyvik, Åsmund H. Tveten, Sarai D. Folkestad, Anders Hutcheson, Folkestad, S. D., Kjonstad, E. F., Myhre, R. H., Andersen, J. H., Balbi, A., Coriani, S., Giovannini, T., Goletto, L., Haugland, T. S., Hutcheson, A., Hoyvik, I. -M., Moitra, T., Paul, A. C., Scavino, M., Skeidsvoll, A. S., Tveten, H., and Koch, H.
- Subjects
Chemical Physics (physics.chem-ph) ,010304 chemical physics ,Computer science ,Emphasis (telecommunications) ,FOS: Physical sciences ,General Physics and Astronomy ,Equations of motion ,Electronic structure ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Computational science ,Coupled cluster ,Physics - Chemical Physics ,0103 physical sciences ,Code (cryptography) ,Physical and Theoretical Chemistry ,Error detection and correction ,Spin-½ ,Cholesky decomposition ,Settore CHIM/02 - Chimica Fisica - Abstract
The eT 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, eT 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, eT 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 eT to become a valuable resource to the electronic structure community., 31 pages and 10 figures - supplementary information included in the uploaded files
- Published
- 2020