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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 119, 2021 - Issue 21-22: Special Issue of Molecular Physics in Honour of John Stanton
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John Stanton Special Issue: Theory Meets Experiment

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

Tommaso Nottolia Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, ItalyORCID Iconhttps://orcid.org/0000-0002-9543-6127
ORCID Icon,
Jürgen Gaussb Department Chemie, Johannes Gutenberg-Universität Mainz, Mainz, GermanyORCID Iconhttps://orcid.org/0000-0002-6432-9345
ORCID Icon &
Filippo Lipparinia Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, ItalyCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-4947-3912
ORCID Icon
Article: e1974590 | Received 08 Jun 2021, Accepted 29 Jul 2021, Published online: 07 Sep 2021

Citations (8)

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Jürgen Gauss, Simon Blaschke, Sophia Burger, Tommaso Nottoli, Filippo Lipparini & Stella Stopkowicz. (2023) Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals. Molecular Physics 121:11-12.
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Articles from other publishers (7)

Laura Grazioli, Luca T. Schleicher, Stella Stopkowicz & Jürgen Gauss. (2024) Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride. Journal of Computational Chemistry 45:15, pages 1215-1223.
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Samuel A. Slattery, Kshitijkumar A. Surjuse, Charles C. Peterson, Deborah A. Penchoff & Edward F. Valeev. (2024) Economical quasi-Newton unitary optimization of electronic orbitals. Physical Chemistry Chemical Physics 26:8, pages 6557-6573.
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Thomas Bondo Pedersen, Susi Lehtola, Ignacio Fdez. Galván & Roland Lindh. (2023) The versatility of the Cholesky decomposition in electronic structure theory. WIREs Computational Molecular Science 14:1.
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Pierre-François Loos, Filippo Lipparini & Denis Jacquemin. (2023) Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet–Triplet Gap. The Journal of Physical Chemistry Letters 14:49, pages 11069-11075.
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Tommaso Nottoli, Ivan Giannì, Antoine Levitt & Filippo Lipparini. (2023) A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry. Theoretical Chemistry Accounts 142:8.
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Benjamin Helmich-Paris. (2022) A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions. The Journal of Chemical Physics 156:20.
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Simon Blaschke & Stella Stopkowicz. (2022) Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields. The Journal of Chemical Physics 156:4.
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