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Explicitly correlated coupled cluster F12 theory with single and double excitations
Title Explicitly correlated coupled cluster F12 theory with single and double excitations Author Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Kedžuch Stanislav 1979 SAVANOCH - Ústav anorganickej chémie SAV Šimunek Ján Ten-no Seiichiro Source document Journal of Chemical Physics. Vol. 128, no. 17 (2008), p. 174103-1-174103-10 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations KOHN, A. - RICHINGS, G.W. - TEW, D.P. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 28 2008, vol. 129, no. 20. FELLER, D. - PETERSON, K.A. - DIXON, D.A. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 28 2008, vol. 129, no. 20. YOUSAF, K.E. - PETERSON, K.A. Optimized auxiliary basis sets for explicitly correlated methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 14 2008, vol. 129, no. 18. TEW, D.P. - KLOPPER, W. - NEISS, C. - HATTIG, C. Comment on Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hattig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2008, vol. 10, no. 41, p. 6325-6327. SHIOZAKI, T. - KAMIYA, M. - HIRATA, S. - VALEEV, E.F. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, AUG 21 2008, vol. 129, no. 7. KLOPPER, W. - BACHORZ, R.A. - TEW, D.P. - AGUILERA-IPARRAGUIRRE, J. - CARISSAN, Y. - HATTIG, C. Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3 center dot + CH4 Reactions. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, OCT 29 2009, vol. 113, no. 43, p. 11679-11684. SHIOZAKI, T. Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature. In CHEMICAL PHYSICS LETTERS. ISSN 0009-2614, SEP 7 2009, vol. 479, no. 1-3, p. 160-164. BOTSCHWINA, P. - OSWALD, R. - KNIZIA, G. - WERNER, H.J. High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC2nH), their Isomers (C2nH2) and their Anions (C2nH-). In ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS. ISSN 0942-9352, 2009, vol. 223, no. 4-5, p. 447-460. SHIOZAKI, T. - VALEEV, E.F. - HIRATA, S. Explicitly correlated combined coupled-cluster and perturbation methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUL 28 2009, vol. 131, no. 4. YOUSAF, K.E. - PETERSON, K.A. Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets. In CHEMICAL PHYSICS LETTERS. 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Simplified CCSD(T)-F12 methods: Theory and benchmarks. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, FEB 7 2009, vol. 130, no. 5. SHIOZAKI, T. - VALEEV, E.F. - HIRATA, S. Chapter 6 Explicitly Correlated Coupled-Cluster Methods. In Annual Reports in Computational Chemistry, 2009, vol.5, 131-148. KOEHN, A. - TEW, D.P.Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12). In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 7 2010 2010, vol. 133, no. 17. RILEY, K.E. - PITONAK, M. - JURECKA, P. - HOBZA, P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. In CHEMICAL REVIEWS. ISSN 0009-2665, SEP 2010 2010, vol. 110, no. 9, p. 5023-5063. KLOPPER, W. - BACHORZ, R.A. - HAETTIG, Ch. - TEW, D.P. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory. 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ISSN 0026-8976, 2010 2010, vol. 108, no. 21-23, SI, p. 3091-3103. HOFENER, S. - HATTIG, C. - KLOPPER, W. Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Moller-Plesset Level. In ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS. ISSN 0942-9352, 2010, vol. 224, no. 3-4, SI, p. 695-708. HATTIG, C. - TEW, D.P. - KOHN, A. Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUN 21 2010, vol. 132, no. 23. PEVERATI, Roberto - ZHAO, Yan - TRUHLAR, Donald G. Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance. In JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2011, vol. 2, no. 16, 1991. HARDING, Michael E. - VAZQUEZ, Juana - GAUSS, Juergen - STANTON, John F. - KALLAY, Mihaly. Towards highly accurate ab initio thermochemistry of larger systems: Benzene. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol. 135, no. 4. ADLER, Thomas B. - WERNER, Hans-Joachim. An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol. 135, no. 14. LUO, Sijie - ZHAO, Yan - TRUHLAR, Donald G. Validation of electronic structure methods for isomerization reactions of large organic molecules. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, vol. 13, no. 30, 13683. TEW, David P. - HELMICH, Benjamin - HAETTIG, Christof. Local explicitly correlated second-order Moller-Plesset perturbation theory with pair natural orbitals. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol. 135, no. 7. KONG, Liguo - BISCHOFF, Florian A. - VALEEV, Edward F. Explicitly Correlated R12/F12 Methods for Electronic Structure. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 75. 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NAKATSUJI, Hiroshi - NAKASHIMA, Hiroyuki - KUROKAWA, Yusaku. Solving the Schrodinger equation of atoms and molecules using one- and two-electron integrals only. In PHYSICAL REVIEW A. ISSN 2469-9926, 2020, vol. 101, no. 6, pp. Dostupné na: https://doi.org/10.1103/PhysRevA.101.062508. LANGE, Malte F. - BERKELBACH, Timothy C. Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states. In MOLECULAR PHYSICS. ISSN 0026-8976, 2020, vol. 118, no. 19-20, pp. Dostupné na: https://doi.org/10.1080/00268976.2020.1808726. MA, Q.L. - WERNER, H.J. Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, FEB 9 2021, vol. 17, no. 2, p. 902-926. KALLAY, M. - HORVATH, R.A. - GYEVI-NAGY, L. - NAGY, P.R. Size-consistent explicitly correlated triple excitation correction. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUL 21 2021, vol. 155, no. 3. SCHRAIVOGEL, T. - COHEN, A.J. - ALAVI, A. - KATS, D. Transcorrelated coupled cluster methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 21 2021, vol. 155, no. 19. VARANDAS, A.J.C. Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 7 2022, vol. 157, no. 17. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2008 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1063/1.2907741 
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rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2008 2007 3.044 Q1 2.245 Q1
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