Use of Cholesky decomposition in the CFOUR program package
Abstract
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding developments in the CFOUR quantum-chemical package with a focus on (a) the use of CD in complete-active space self-consistent-field (CASSCF) and coupled- cluster (CC) computations, (b) the implementation of analytic CC gradients using CD, (c) the efficient calculation of magnetic properties (NMR shieldings and magnetizabili- ties) using CD when carried out with explicit magnetic-field dependent basis functions, i.e., the so-called gauge-including atomic orbitals (GIAOs), (d) the efficient computa- tion of CASSCF response properties using CD, (e) the use of CD in relativistic two- and four-component computations, as well as (f) computations for molecules in finite magnetic fields using GIAOs together with CD. An outlook on future developments concerning the CFOUR package is given.
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BibTeX
@misc{gauss2026cholesky,
title = {{Use of Cholesky decomposition in the CFOUR program package}},
author = {Jürgen Gauss and Simon Blaschke and Sophia Burger and Davide Cianchino and Marios-Petros Kitsaras and Luca Melega and Tommaso Nottoli and Jeremias Oswald and Tereza Uhlířová and Chaoqun Zhang and Lan Cheng and Stella Stopkowicz and Filippo Lipparini},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.00306},
eprint = {2609.00306},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.00306},
note = {CC BY-SA 4.0},
}
RIS
TY - UNPB
TI - Use of Cholesky decomposition in the CFOUR program package
AU - Jürgen Gauss
AU - Simon Blaschke
AU - Sophia Burger
AU - Davide Cianchino
AU - Marios-Petros Kitsaras
AU - Luca Melega
AU - Tommaso Nottoli
AU - Jeremias Oswald
AU - Tereza Uhlířová
AU - Chaoqun Zhang
AU - Lan Cheng
AU - Stella Stopkowicz
AU - Filippo Lipparini
PY - 2026
DA - 2026/09/01
PB - arXiv
DO - 10.48550/arxiv.2609.00306
UR - https://arxiv.org/abs/2609.00306
AB - An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding developments in the CFOUR quantum-chemical package with a focus on (a) the use of CD in complete-active space self-consistent-field (CASSCF) and coupled- cluster (CC) computations, (b) the implementation of analytic CC gradients using CD, (c) the efficient calculation of magnetic properties (NMR shieldings and magnetizabili- ties) using CD when carried out with explicit magnetic-field dependent basis functions, i.e., the so-called gauge-including atomic orbitals (GIAOs), (d) the efficient computa- tion of CASSCF response properties using CD, (e) the use of CD in relativistic two- and four-component computations, as well as (f) computations for molecules in finite magnetic fields using GIAOs together with CD. An outlook on future developments concerning the CFOUR package is given.
ER -