Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method-Reference-Cited by-同舟云学术

Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method

Published:2020-03-20 Issue:21-22 Volume:118 Page:e1743889
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Köhn Andreas¹,Black Joshua A.¹,Aoto Yuri A.²,Hanauer Matthias³

Affiliation:

1. Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, Germany

2. Center for Mathematics Computing and Cognition, Federal University of ABC (UFABC), Santo André, Brazil

3. Corporate Sector Research and Advance Engineering, Robert Bosch GmbH, Renningen, Germany

Funder

German Research Foundation

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2020.1743889

Reference37 articles.

1. Computing coupled-cluster wave functions with arbitrary excitations

2. The initial implementation and applications of a general active space coupled cluster method

3. The coupled-cluster revolution

4. A fifth-order perturbation comparison of electron correlation theories

5. Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

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