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Colesky Decomposition

idea
N.H.F. Neebe and J. Linderberg, Simplifications in the generation and transformation of two‐electron integrals in molecular calculations, Int. J. Quant. Chem. 12, 683-705 (1977)

first serious realization (implemented in CFOUR)
N.H.F. Neebe and J. Linderberg, Simplifications in the generation and transformation of two‐electron integrals in molecular calculations, Int. J. Quant. Chem. 12, 683-705 (1977)

efficient realization
S.D. Folkestad, E.F. Kjønstad, H. Koch, An efficient algorithm for Cholesky decomposition of electron repulsion integrals, J. Chem. Phys. 150, 194112 (2019)

realization with coupled cluster
N.H.F. Neebe and J. Linderberg, Simplifications in the generation and transformation of two‐electron integrals in molecular calculations, Int. J. Quant. Chem. 12, 683-705 (1977)

implementation in CFOUR with CASSCF
N.H.F. Neebe and J. Linderberg, Simplifications in the generation and transformation of two‐electron integrals in molecular calculations, Int. J. Quant. Chem. 12, 683-705 (1977)

geometrical gradients with Cholesky decomposition
N.H.F. Neebe and J. Linderberg, Simplifications in the generation and transformation of two‐electron integrals in molecular calculations, Int. J. Quant. Chem. 12, 683-705 (1977)

NMR shieldings with GIAOs and Cholesky decompisition
N.H.F. Neebe and J. Linderberg, Simplifications in the generation and transformation of two‐electron integrals in molecular calculations, Int. J. Quant. Chem. 12, 683-705 (1977)

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CFOUR is partially supported by the U.S. National Science Foundation.