The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies.
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Thomas Kjærgaard | Kasper Kristensen | K. Kristensen | T. Kjærgaard | Troels Hels Rasmussen | Yang Min Wang | Yang Min Wang
[1] Martin W. Feyereisen,et al. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations , 1993 .
[2] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[3] Werner Kutzelnigg,et al. r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l , 1985 .
[4] F. B. van Duijneveldt,et al. Weakly Bonded Systems , 2007 .
[5] Robert Moszynski,et al. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes , 1994 .
[6] Hans-Joachim Werner,et al. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar. , 2008, The Journal of chemical physics.
[7] John R. Sabin,et al. On some approximations in applications of Xα theory , 1979 .
[8] Hans-Joachim Werner,et al. Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method. , 2009, The journal of physical chemistry. A.
[9] Edward F. Valeev. Improving on the resolution of the identity in linear R12 ab initio theories , 2004 .
[10] Trygve Helgaker,et al. Basis set convergence of the interaction energy of hydrogen-bonded complexes , 1999 .
[11] P. Claverie,et al. Perturbative ab initio calculations of intermolecular energies. I. Method , 1974 .
[12] Lori A Burns,et al. Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions. , 2014, Journal of chemical theory and computation.
[13] J. Cullen. An examination of the effects of basis set and charge transfer in hydrogen-bonded dimers with a constrained Hartree–Fock method , 1991 .
[14] C. Van Alsenoy,et al. Ab initio calculations on large molecules: The multiplicative integral approximation , 1988 .
[15] Seiichiro Ten-no,et al. Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures. , 2004, The Journal of chemical physics.
[16] J. Noga,et al. Second-order BSSE-free perturbation theory: intermolecular interactions within supermolecular approach , 1991 .
[17] Seiichiro Ten-no,et al. Explicitly correlated electronic structure theory from R12/F12 ansätze , 2012 .
[18] Luca Frediani,et al. The Dalton quantum chemistry program system , 2013, Wiley interdisciplinary reviews. Computational molecular science.
[19] Joseph R. Lane,et al. Explicit correlation and basis set superposition error: the structure and energy of carbon dioxide dimer. , 2011, The Journal of chemical physics.
[20] Roland Lindh,et al. The water dimer interaction energy: Convergence to the basis set limit at the correlated level , 1997 .
[21] Frederick R. Manby,et al. Density fitting in second-order linear-r12 Møller–Plesset perturbation theory , 2003 .
[22] Hans-Joachim Werner,et al. Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions. , 2008, Physical chemistry chemical physics : PCCP.
[23] David Quiñonero,et al. Structure and binding energy of anion-pi and cation-pi complexes: a comparison of MP2, RI-MP2, DFT, and DF-DFT methods. , 2005, The journal of physical chemistry. A.
[24] A. Galano,et al. Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values , 2010 .
[25] K. Jordan,et al. Benchmark study of the interaction energy for an (H2O)16 cluster: quantum Monte Carlo and complete basis set limit MP2 results. , 2013, The journal of physical chemistry. A.
[26] P. Taylor,et al. Accurate quantum‐chemical calculations: The use of Gaussian‐type geminal functions in the treatment of electron correlation , 1996 .
[27] István Mayer,et al. Towards a “Chemical” Hamiltonian , 1983 .
[28] J Grant Hill,et al. Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg. , 2010, Physical chemistry chemical physics : PCCP.
[29] Christof Hättig,et al. Explicitly correlated electrons in molecules. , 2012, Chemical reviews.
[30] Steve Scheiner,et al. Calculating the Properties of Hydrogen Bonds by ab Initio Methods , 1991 .
[31] István Mayer,et al. An analytical investigation into the BSSE problem , 1991 .
[32] Edward F. Valeev,et al. Explicitly correlated R12/F12 methods for electronic structure. , 2012, Chemical reviews.
[33] J. V. Lenthe,et al. State of the Art in Counterpoise Theory , 1994 .
[34] C. S. Nash. An Examination of Basis Set Superposition Error at the Correlated Level: Illuminating the Role of the Exchange Repulsion. , 2005, Journal of chemical theory and computation.
[35] Maciej Gutowski,et al. Accuracy of the Boys and Bernardi function counterpoise method , 1993 .
[36] Seiichiro Ten-no,et al. Initiation of explicitly correlated Slater-type geminal theory , 2004 .
[37] Werner Kutzelnigg,et al. Rates of convergence of the partial‐wave expansions of atomic correlation energies , 1992 .
[38] M. Gutowski,et al. Critical evaluation of some computational approaches to the problem of basis set superposition error , 1993 .
[39] K. Patkowski. On the accuracy of explicitly correlated coupled-cluster interaction energies--have orbital results been beaten yet? , 2012, The Journal of chemical physics.
[40] W. Kutzelnigg,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms , 1991 .
[41] Trygve Helgaker,et al. Basis-set convergence of the energy in molecular Hartree–Fock calculations , 1999 .
[42] K. Patkowski. Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach. , 2013, The Journal of chemical physics.
[43] Maciej Gutowski,et al. Weak interactions between small systems. Models for studying the nature of intermolecular forces and challenging problems for ab initio calculations , 1988 .
[44] J. Noga,et al. On the one-particle basis set relaxation in R12 based theories , 2009 .
[45] D. Tew,et al. New correlation factors for explicitly correlated electronic wave functions. , 2005, The Journal of chemical physics.
[46] L. Piela,et al. Proper correction for the basis set superposition error in SCF calculations of intermolecular interactions , 1987 .
[47] Edoardo Aprà,et al. High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 , 2010 .
[48] Frederick R Manby,et al. General orbital invariant MP2-F12 theory. , 2007, The Journal of chemical physics.
[49] M. Gutowski,et al. THE BASIS SET SUPERPOSITION ERROR IN CORRELATED ELECTRONIC STRUCTURE CALCULATIONS , 1986 .
[50] Ł M Mentel,et al. Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified? , 2014, Journal of chemical theory and computation.
[51] F. Manby,et al. Efficient Explicitly Correlated Coupled-Cluster Approximations , 2010 .
[52] J. Connolly,et al. On first‐row diatomic molecules and local density models , 1979 .
[53] J. Sordo,,et al. Some comments on the counterpoise correction for the basis set superposition error at the correlated level , 1993 .
[54] S. Xantheas,et al. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17. , 2015, The Journal of chemical physics.
[55] Rick A. Kendall,et al. The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development , 1997 .
[56] Wim Klopper,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory , 1991 .
[57] J. L. Whitten,et al. Coulombic potential energy integrals and approximations , 1973 .
[58] J. J. Dannenberg,et al. Molecular orbital calculations of water clusters on counterpoise-corrected potential energy surfaces , 2004 .
[59] J. Almlöf,et al. Integral approximations for LCAO-SCF calculations , 1993 .
[60] F. Weigend,et al. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations , 2002 .
[61] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[62] H. Kjaergaard,et al. Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes. , 2009, The Journal of chemical physics.
[63] Wim Klopper,et al. Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets , 2002 .
[64] Christof Hättig,et al. Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr , 2005 .
[65] Manoj K. Kesharwani,et al. Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions. , 2014, Journal of chemical theory and computation.
[66] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[67] Marcus D. Hanwell,et al. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform , 2012, Journal of Cheminformatics.
[68] A. D. McLean,et al. Accurate calculation of the attractive interaction of two ground state helium atoms , 1973 .
[69] J. V. Lenthe,et al. Ab initio calculations on weakly bonded systems , 1984 .
[70] Lori A Burns,et al. Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases. , 2011, The Journal of chemical physics.
[71] J. Noga,et al. Alternative formulation of the matrix elements in MP2‐R12 theory , 2005 .
[72] Trygve Helgaker,et al. Basis-set convergence in correlated calculations on Ne, N2, and H2O , 1998 .
[73] Konrad Patkowski,et al. Improved interaction energy benchmarks for dimers of biological relevance. , 2010, Physical chemistry chemical physics : PCCP.
[74] A. J. Sadlej. Exact perturbation treatment of the basis set superposition correction , 1991 .
[75] Frank Jensen,et al. The same number of optimized parameters scheme for determining intermolecular interaction energies. , 2015, The Journal of chemical physics.
[76] Trygve Helgaker,et al. Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory , 2000 .
[77] Jirí Cerný,et al. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. , 2006, Physical chemistry chemical physics : PCCP.
[78] S. Grimme,et al. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. , 2012, The Journal of chemical physics.
[79] E. Hylleraas,et al. Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium , 1929 .