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TURBOMOLE: Today and Tomorrow.
J Chem Theory Comput. 2023 Oct 24;19(20):6859-6890. doi: 10.1021/acs.jctc.3c00347. Epub 2023 Jun 29.
J Chem Theory Comput. 2023.
PMID: 37382508
Free PMC article.
Review.
Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations.
Treß RS, Hättig C, Höfener S.
Treß RS, et al.
J Chem Theory Comput. 2022 Mar 8;18(3):1737-1747. doi: 10.1021/acs.jctc.1c00732. Epub 2022 Feb 2.
J Chem Theory Comput. 2022.
PMID: 35107998
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Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants.
Franzke YJ, Treß R, Pazdera TM, Weigend F.
Franzke YJ, et al.
Phys Chem Chem Phys. 2019 Aug 14;21(30):16658-16664. doi: 10.1039/c9cp02382h. Epub 2019 Jul 18.
Phys Chem Chem Phys. 2019.
PMID: 31317138
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Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding.
Treß RS, Liu J, Hättig C, Höfener S.
Treß RS, et al.
J Chem Phys. 2022 Nov 28;157(20):204101. doi: 10.1063/5.0100393.
J Chem Phys. 2022.
PMID: 36456237
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