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Explicitly correlated electronic structure theory from R12/F12 ansätze
Title Explicitly correlated electronic structure theory from R12/F12 ansätze Author Ten-no Seiichiro Co-authors Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Source document Wiley Interdisciplinary Reviews-Computational Molecular Science. Vol. 2, no. 1 (2012), p. 114-125 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations 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. Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures-A Caveat. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2012, vol. 8, no. 9, pp. 3128. KARTON, Amir - MARTIN, Jan M. L. Explicitly correlated Wn theory: W1-F12 and W2-F12. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 12, pp. YANAI, T. - SHIOZAKI, T. Canonical transcorrelated theory with projected Slater-type geminals. In Journal of Chemical Physics, 2012, 136, 8, pp. WANG, Cong. Rates of convergence of the partial-wave expansion beyond the Kato cusp condition. In PHYSICAL REVIEW A. ISSN 1050-2947, 2013, vol. 88, no. 3, pp. HEHN, Anna-Sophia - KLOPPER, Wim. Communication: Explicitly-correlated second-order correction to the correlation energy in the random-phase approximation. In JOURNAL OF CHEMICAL PHYSICS. 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Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes. In CHEMICAL PHYSICS. ISSN 0301-0104, 2014, vol. 441, no., pp. 166. KUROKAWA, Yusaku I. - NAKASHIMA, Hiroyuki - NAKATSUJI, Hiroshi. General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2014, vol. 140, no. 21, pp. LODI, Lorenzo - POLYANSKY, Oleg L. - TENNYSON, Jonathan - ALIJAH, Alexander - ZOBOV, Nikolai F. QED correction for H-3(+). In PHYSICAL REVIEW A. ISSN 1050-2947, 2014, vol. 89, no. 3, pp. VOGIATZIS, Konstantinos D. - HAUNSCHILD, Robin - KLOPPER, Wim. Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory. In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, 2014, vol. 133, no. 3, pp. KARTON, Amir. Inorganic acid-catalyzed tautomerization of vinyl alcohol to acetaldehyde. In CHEMICAL PHYSICS LETTERS. ISSN 0009-2614, 2014, vol. 592, no., pp. 330. BRAUER, Brina - KESHARWANI, Manoj K. - MARTIN, Jan M. L. Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2014, vol. 10, no. 9, pp. 3791. KARTON, Amir - GOERIGK, Lars. Accurate Reaction Barrier Heights of Pericyclic Reactions: Surprisingly Large Deviations for the CBS-QB3 Composite Method and Their Consequences in DFT Benchmark Studies. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2015, vol. 36, no. 9, pp. 622. CHAN, Bun - RADOM, Leo. W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol(-1) Accuracy. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 5, pp. 2109. WAGNER, J. Philipp - SCHREINER, Peter R. 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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. Category ADCB - Scientific papers in foreign journals registered in Current Contents Connect without IF (non-impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2012 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1002/wcms.68 
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