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Explicitly correlated electronic structure theory from R12/F12 ansätze
Názov Explicitly correlated electronic structure theory from R12/F12 ansätze Autor Ten-no Seiichiro Spoluautori Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Zdroj.dok. Wiley Interdisciplinary Reviews-Computational Molecular Science. Vol. 2, no. 1 (2012), p. 114-125 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy KARTON, Amir - MARTIN, Jan M. L. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures? In MOLECULAR PHYSICS. ISSN 0026-8976, 2012, vol. 110, no. 19-20, pp. 2477. ELWARD, Jennifer M. - HOJA, Johannes - CHAKRABORTY, Arindam. Variational solution of the congruently transformed Hamiltonian for many-electron systems using a full-configuration-interaction calculation. In PHYSICAL REVIEW A. ISSN 1050-2947, 2012, vol. 86, no. 6, pp. KARTON, Amir - O'REILLY, Robert J. - CHAN, Bun - RADOM, Leo. 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MEHTA, Nisha - MARTIN, Jan M.L. Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12. In Journal of Physical Chemistry Letters, 2022-10-13, 13, 40, pp. 9332-9338. Dostupné na: https://doi.org/10.1021/acs.jpclett.2c02620. MEHTA, Nisha - MARTIN, Jan M.L. Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database. In Journal of Chemical Theory and Computation, 2022-10-11, 18, 10, pp. 5978-5991. ISSN 15499618. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00426. Kategória ADCB - Vedecké práce v zahraničných karentovaných časopisoch neimpaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2012 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1002/wcms.68 
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