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Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm.
J Chem Theory Comput. 2023 Dec 26;19(24):9025-9031. doi: 10.1021/acs.jctc.3c00989. Epub 2023 Dec 11.
J Chem Theory Comput. 2023.
PMID: 38081062
Free PMC article.
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics.
Bondanza M, Nottoli T, Nottoli M, Cupellini L, Lipparini F, Mennucci B.
Bondanza M, et al. Among authors: nottoli t.
J Chem Phys. 2024 Apr 7;160(13):134106. doi: 10.1063/5.0198251.
J Chem Phys. 2024.
PMID: 38557842
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Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition.
Nottoli T, Burger S, Stopkowicz S, Gauss J, Lipparini F.
Nottoli T, et al.
J Chem Phys. 2022 Aug 28;157(8):084122. doi: 10.1063/5.0101838.
J Chem Phys. 2022.
PMID: 36050000
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A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals.
Nottoli T, Gauss J, Lipparini F.
Nottoli T, et al.
J Chem Phys. 2023 Dec 21;159(23):231101. doi: 10.1063/5.0175956.
J Chem Phys. 2023.
PMID: 38099541
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Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals.
Nottoli T, Gauss J, Lipparini F.
Nottoli T, et al.
J Chem Theory Comput. 2021 Nov 9;17(11):6819-6831. doi: 10.1021/acs.jctc.1c00327. Epub 2021 Oct 31.
J Chem Theory Comput. 2021.
PMID: 34719925
Free PMC article.
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