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Multiple basis sets in calculations of triples corrections in coupled-cluster theory
Názov Multiple basis sets in calculations of triples corrections in coupled-cluster theory Autor Klopper Wim Spoluautori Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Koch Henrik Helgaker Trygve Zdroj.dok. Theoretical Chemistry Accounts. Vol. 97, no. 1-4 (1997), p. 164-176 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy KARTON, A. - TAYLOR, P.R. - MARTIN, J.M.L. Basis set convergence of post-CCSD contributions to molecular atomization energies. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, AUG 14 2007, vol. 127, no. 6. FRIEDRICH, J. - DOLG, M. Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, DEC 28 2008, vol. 129, no. 24. JOHANSSON, M.P. - OLSEN, J. Torsional barriers and equilibrium angle of biphenyl: Reconciling theory with experiment. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 2008, vol. 4, no. 9, p. 1460-1471. SULKA, M. - PITONAK, M. - NEOGRADY, P. - URBAN, M. Electron affinity of the O-2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, OCT 2008, vol. 108, no. 12, p. 2159-2171. LEHTONEN, O. - SUNDHOLM, D. - SEND, R. - JOHANSSON, M.P. Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUL 14 2009, vol. 131, no. 2. FRIEDRICH, J. - DOLG, M. Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, FEB 2009, vol. 5, no. 2, p. 287-294. HOHENSTEIN, E.G. - SHERRILL, C.D. Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Moller-Plesset perturbation theory natural orbitals. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, SEP 14 2010, vol. 133, no. 10. BYTAUTAS, L. - RUEDENBERG, K. The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, AUG 26 2010, vol. 114, no. 33, p. 8601-8612. ROLIK, Zoltan - KALLAY, Mihaly. Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol.134, no.12. MACKIE, Iain D. - DILABIO, Gino A. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol.135, no.13. SEND, R. - VALSSON, O. - FILIPPI, C. Electronic excitations of simple cyanine dyes: Reconciling density functional and wave function methods. In Journal of Chemical Theory and Computation, 2011, vol.7, no.2, 444-455. HOHENSTEIN, Edward G. - SHERRILL, C. David. Wavefunction methods for noncovalent interactions. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2012, vol. 2, no. 2, pp. 304. HAN, Dandan - CAO, Haijie - SUN, Yanhui - SUN, Ruilian - HE, Maoxia. Mechanistic and kinetic study on the ozonolysis of n-butyl vinyl ether, i-butyl vinyl ether and t-butyl vinyl ether. In CHEMOSPHERE. ISSN 0045-6535, 2012, vol. 88, no. 10, pp. 1235. LU, Zhen - MATSIKA, Spiridoula. High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2012, vol. 8, no. 2, pp. 509. DEPRINCE, A. Eugene - SHERRILL, C. David. Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 1, pp. 293. PARRISH, Robert M. - HOHENSTEIN, Edward G. - SHERRILL, C. David. Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD plus ST(CCD) dispersion with natural orbital truncations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 139, no. 17, pp. RIPLINGER, Christoph - SANDHOEFER, Barbara - HANSEN, Andreas - NEESE, Frank. Natural triple excitations in local coupled cluster calculations with pair natural orbitals. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 139, no. 13, pp. DEPRINCE, A. Eugene - SHERRILL, C. David. Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t(1)-Transformed Hamiltonian. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 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In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, 2014, vol. 133, no. 9, pp. TROGOLO, Daniela - AREY, J. Samuel. Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2015, vol. 17, no. 5, pp. 3584. LIAKOS, Dimitrios G. - NEESE, Frank. Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 5, pp. 2137. SEND, Robert - SUOMIVUORI, Carl-Mikael - KAILA, Ville R. I. - SUNDHOLM, Dage. Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models Using the Reduced Virtual Space Approach. In JOURNAL OF PHYSICAL CHEMISTRY B. ISSN 1520-6106, 2015, vol. 119, no. 7, pp. 2933. LIAKOS, Dimitrios G. - SPARTA, Manuel - KESHARWANI, Manoj K. - MARTIN, Jan M. L. - NEESE, Frank. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 4, pp. 1525. SUN, Jianfei - CAO, Haijie - ZHANG, Shiqing - LI, Xin - HE, Maoxia. Theoretical study on the mechanism of the gas phase reaction of methoxybenzene with ozone. In RSC ADVANCES. ISSN 2046-2069, 2016, vol. 6, no. 114, pp. 113561-113569. BARNES, Loic - SCHINDLER, Baptiste - COMPAGNON, Isabelle - ALLOUCHE, Abdul-Rahman. Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies. In JOURNAL OF MOLECULAR MODELING. ISSN 1610-2940, 2016, vol. 22, no. 11, pp. SHERRILL, C. David. Wavefunction Theory Approaches to Noncovalent Interactions. In NON-COVALENT INTERACTIONS IN QUANTUM CHEMISTRY AND PHYSICS: THEORY AND APPLICATIONS, 2017, vol., no., pp. 137-168. GONTHIER, Jerome F. - HEAD-GORDON, Martin. Compressed representation of dispersion interactions and long-range electronic correlations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 147, no. 14, pp. SPARTA, Manuel - RETEGAN, Marius - PINSKI, Peter - RIPLINGER, Christoph - BECKER, Ute - NEESE, Frank. Multilevel Approaches within the Local Pair Natural Orbital Framework. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 7, pp. 3198-3207. PARRISH, Robert M. - BURNS, Lori A. - SMITH, Daniel G. A. - SIMMONETT, Andrew C. - DEPRINCE, A. Eugene - HOHENSTEIN, Edward G. - BOZKAYA, Ugur - SOKOLOV, Alexander Yu. - DI REMIGIO, Roberto - RICHARD, Ryan M. - GONTHIER, Jerome F. - JAMES, Andrew M. - MCALEXANDER, Harley R. - KUMAR, Ashutosh - SAITOW, Masaaki - WANG, Xiao - PRITCHARD, Benjamin P. - PRAKASH, Verma - SCHAEFER, Henry F. - PATKOWSKI, Konrad - KING, Rollin A. - VALEEV, Edward F. - EVANGELISTA, Francesco A. - TURNEY, Justin M. - CRAWFORD, T. Daniel - SHERRILL, C. David. PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 7, pp. 3185-3197. NAGY, Peter R. - KALLAY, Mihaly. Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 21, pp. SIRIANNI, Dominic A. - BURNS, Lori A. - SHERRILL, C. David. Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 1, pp. 86-99. LIU, Lei - LEE, Wes - YUAN, Mingbin - GUTIERREZ, Osvaldo. Mechanisms of Bisphosphine Iron-Catalyzed C(SP2)-C(SP3) Cross-Coupling Reactions: Inner-Sphere or Outer-Sphere Arylation? In COMMENTS ON INORGANIC CHEMISTRY. 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Dostupné na: https://doi.org/10.1007/978-981-19-4421-5_8. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 1997 Registrované v WOS Registrované v SCOPUS 
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