A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

Multiple algorithms exist for calculating Coulomb (J) or exchange (K) contributions to Fock-like matrices, and it is beneficial to develop a framework that allows the seamless integration and combination of different J and K construction algorithms. In Psi4, we have implemented the "CompositeJK...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 161; no. 5
Main Authors:	Poole, David, Williams-Young, David B, Jiang, Andy, Glick, Zachary L, Sherrill, C David
Format:	Journal Article
Language:	English
Published:	United States 07.08.2024
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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