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Implementation of the CCSD(T)-F12 method using cusp conditions
Title Implementation of the CCSD(T)-F12 method using cusp conditions Author Bokhan Denis Co-authors Ten-no Seiichiro Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Source document Physical Chemistry Chemical Physics. Vol. 10, no. 23 (2008), p. 3320-3326 Language eng - English Country GB - Great Britian Document kind rozpis článkov z periodík (rbx) Citations 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. WILKE, J.J. - SCHAEFER, H.F. The subtleties of explicitly correlated Z-averaged perturbation theory: Choosing an R12 method for high-spin open-shell molecules. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, DEC 28 2009, vol. 131, no. 24. 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. HANAUER, M. - KOHN, A. Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, SEP 28 2009, vol. 131, no. 12. LOOS, P.F. - GILL, P.M.W. Two Electrons on a Hypersphere: A Quasiexactly Solvable Model. In PHYSICAL REVIEW LETTERS. ISSN 0031-9007, SEP 18 2009, vol. 103, no. 12. 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. BISCHOFF, F.A. - WOLFSEGGER, S. - TEW, D.P. - KLOPPER, W. Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods. In MOLECULAR PHYSICS. ISSN 0026-8976, 2009, vol. 107, no. 8-12, Sp. Iss. SI, p. 963-975. KLOPPER, W. - RUSCIC, B. - TEW, D.P. - BISCHOFF, F.A. - WOLFSEGGER, S. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory. In CHEMICAL PHYSICS. ISSN 0301-0104, FEB 17 2009, vol. 356, no. 1-3, Sp. Iss. SI, p. 14-24. SHIOZAKI, T. - KAMIYA, M. - HIRATA, S. - VALEEV, E.F. Higher-order explicitly correlated coupled-cluster methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, FEB 7 2009, vol. 130, no. 5. KNIZIA, G. - ADLER, T.B. - WERNER, H.J. 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. VAN WÜLLEN, C. - KLOPPER, W. - MUKHERJEE, D. Electron correlation, molecular properties and relativity A tribute to Werner Kutzelnigg. In Chemical Physics, 2009, vol.356, no.1-3, p. KOHN, A. Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 7 2010, vol. 133, no. 17. KOHN, 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, vol. 133, no. 17. KONG, L.G. - VALEEV, E.F. Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 7 2010, vol. 133, no. 17. KLOPPER, W. - BACHORZ, R.A. - HATTIG, C. - TEW, D.P. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory. In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, AUG 2010, vol. 126, no. 5-6, p. 289-304. FRIEDRICH, J. - TEW, D.P. - KLOPPER, W. - DOLG, M. Automated incremental scheme for explicitly correlated methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, APR 28 2010, vol. 132, no. 16. KLOPPER, W. - BACHORZ, R.A. - TEW, D.P. - HATTIG, C. Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne. In PHYSICAL REVIEW A. ISSN 1050-2947, FEB 2010, vol. 81, no. 2. 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 & CHEMICAL PHYSICS. ISSN 0942-9352, 2010, vol. 224, no. 3-4, SI, p. 695-708. LOOS, P.F. - GILL, P.M.W. Excited states of spherium. In MOLECULAR PHYSICS. ISSN 0026-8976, 2010, vol. 108, no. 19-20, SI, p. 2527-2532. TEW, D.P. - KLOPPER, W. Open-shell explicitly correlated F12 methods. In MOLECULAR PHYSICS. ISSN 0026-8976, 2010, vol. 108, no. 3-4, SI, p. 315-325. BISCHOFF, F.A. - VALEEV, E.F. - KLOPPER, W. - JANSSEN, C.L. Scalar relativistic explicitly correlated R12 methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUN 7 2010, vol. 132, no. 21. SKOMOROWSKI, Wojciech - PAWLOWSKI, Filip - KORONA, Tatiana - MOSZYNSKI, Robert - ZUCHOWSKI, Piotr S. - HUTSON, Jeremy M. Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol. 134, no. 11. 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. WILKE, Jeremiah J. - SCHAEFER, Henry F. Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2)((R12)over-bar) Approach. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, vol. 7, no. 8, 2416. CAI LIANG - ZHANG PING - YANG TAO - PAN XIAO-YIN. Hooke's Atom in an Arbitrary External Electric Field: Analytical Solutions of Two-Electron Problem by Path Integral Approach. In COMMUNICATIONS IN THEORETICAL PHYSICS, 2011, vol. 55, no. 4, 565. 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. HAETTIG, Christof - KLOPPER, Wim - KOEHN, Andreas - TEW, David P. Explicitly Correlated Electrons in Molecules. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 4. HAUNSCHILD, Robin - KLOPPER, Wim. Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory. In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, 2012, vol. 131, no. 2, pp. HAUNSCHILD, Robin - KLOPPER, Wim. New accurate reference energies for the G2/97 test set. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 16, pp. LESIUK, Michal - MOSZYNSKI, Robert. Analytical two-center integrals over Slater geminal functions. In PHYSICAL REVIEW A. ISSN 1050-2947, 2012, vol. 86, no. 5, pp. HOLLMAN, David S. - WILKE, Jeremiah J. - SCHAEFER, Henry F. Explicitly correlated atomic orbital basis second order Moller-Plesset theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 138, no. 6, pp. USVYAT, Denis. Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 139, no. 19, pp. FRIEDRICH, Joachim - HÄNCHEN, Julia. Incremental CCSD(T)(F12*)|MP2: A black box method to obtain highly accurate reaction energies. In Journal of Chemical Theory and Computation. ISSN 15499618, 2013-12-10, 9, 12, pp. 5381-5394. FRIEDRICH, Joachim - WALCZAK, Katarzyna. Incremental CCSD(T)(F12)|MP2-F12 A method to obtain highly accurate CCSD(T) energies for large molecules. In Journal of Chemical Theory and Computation. ISSN 15499618, 2013-01-08, 9, 1, pp. 408-417. 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. WERNER, Hans-Joachim - KNIZIA, Gerald - KRAUSE, Christine - SCHWILK, Max - DORNBACH, Mark. Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 2, pp. 484. KATS, Daniel - KREPLIN, David - WERNER, Hans-Joachim - MANBY, Frederick R. Accurate thermochemistry from explicitly correlated distinguishable cluster approximation. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 142, no. 6, pp. GYOERFFY, Werner - KNIZIA, Gerald - WERNER, Hans-Joachim. Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Moller-Plesset perturbation theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 147, no. 21, pp. SHIRKOV, Leonid - SLADEK, Vladimir. Benchmark CCSD-SAPT study of rare gas dimers with comparison to MP-SAPT and DFT-SAPT. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 147, no. 17, pp. MA, Qianli - SCHWILK, Max - KOEPPL, Christoph - WERNER, Hans-Joachim. Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12). In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 10, pp. 4871-4896. UNKE, Oliver T. - MEUWLY, Markus. Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. In JOURNAL OF CHEMICAL INFORMATION AND MODELING. ISSN 1549-9596, 2017, vol. 57, no. 8, pp. 1923-1931. SCHWILK, Max - MA, Qianli - KOEPPL, Christoph - WERNER, Hans-Joachim. Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD). In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 8, pp. 3650-3675. MA, Qianli - WERNER, Hans-Joachim. Explicitly correlated local coupled-cluster methods using pair natural orbitals. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2018, vol. 8, no. 6, pp. TEW, David P. - KATS, Daniel. Relaxing Constrained Amplitudes: Improved F12 Treatments of Orbital Optimization and Core-Valence Correlation Energies. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 11, pp. 5435-5440. GYORFFY, Werner - WERNER, Hans-Joachim. Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2018, vol. 148, no. 11, pp. MA, Qianli - WERNER, Hans-Joachim. Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 1, pp. 198-215. KRAUSE, Christine - WERNER, Hans-Joachim. Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Moller-Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 2, pp. 987-1005. Dostupné na: https://doi.org/10.1021/acs.jctc.8b01012. MEUWLY, Markus. Reactive molecular dynamics: From small molecules to proteins. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2019, vol. 9, no. 1, pp. Dostupné na: https://doi.org/10.1002/wcms.1386. MAKAREWICZ, Jan - SHIRKOV, Leonid. Theoretical study of the complexes of dichlorobenzene isomers with argon. I. Global potential energy surface for all the isomers with application to intermolecular vibrations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 150, no. 7, pp. Dostupné na: https://doi.org/10.1063/1.5053801. HOEFENER, Sebastian - SCHIESCHKE, Nils - KLOPPER, Wim - KOEHN, Andreas. The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 150, no. 18, pp. Dostupné na: https://doi.org/10.1063/1.5094434. PEELS, Mieke - KNIZIA, Gerald. Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 4, pp. 2570-2583. Dostupné na: https://doi.org/10.1021/acs.jctc.9b01296. 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. 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. WERNER, H.J. - HANSEN, A. Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JUL 24 2023, vol. 19, no. 20, p. 7007-7030. Dostupné na: https://doi.org/10.1021/acs.jctc.3c00270. CHRISTLMAIER, E.M. - SCHRAIVOGEL, T. - RIOS, P.L. - ALAVI, A. - KATS, D. xTC: An efficient treatment of three-body interactions in transcorrelated methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUL 7 2023, vol. 159, no. 1. Dostupné na: https://doi.org/10.1063/5.0154445. 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 10.1039/b803426p 
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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 3.343 Q1 1.845 Q1
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