Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.
暂无分享,去创建一个
[1] J. Noga,et al. Explicitly correlated coupled cluster F12 theory with single and double excitations. , 2008, The Journal of chemical physics.
[2] Kirk A. Peterson,et al. Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited , 2002 .
[3] Joseph G. Hoffman,et al. Quantum Theory of Atoms, Molecules and the Solid State: A Tribute to John C. Slater , 1967 .
[4] Pavel Hobza,et al. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures , 2011, Journal of chemical theory and computation.
[5] Michael Dolg,et al. Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters. , 2009, Journal of chemical theory and computation.
[6] Wilfried Meyer,et al. Ionization energies of water from PNO‐CI calculations , 2009 .
[7] Rodney J Bartlett,et al. A natural linear scaling coupled-cluster method. , 2004, The Journal of chemical physics.
[8] S. Ten-no,et al. Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory , 2003 .
[9] Marcin Ziółkowski,et al. A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations. , 2011, Journal of chemical theory and computation.
[10] Seiichiro Ten-no,et al. Initiation of explicitly correlated Slater-type geminal theory , 2004 .
[11] Seiichiro Ten-no,et al. New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal. , 2007, The Journal of chemical physics.
[12] Wim Klopper,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory , 1991 .
[13] A. Köhn. Explicitly correlated connected triple excitations in coupled-cluster theory. , 2009, The Journal of chemical physics.
[14] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[15] Peter Pulay,et al. Local configuration interaction: An efficient approach for larger molecules , 1985 .
[16] D. Tew,et al. Automated incremental scheme for explicitly correlated methods. , 2010, The Journal of chemical physics.
[17] J. Noga,et al. Implementation of the CCSD(T)-F12 method using cusp conditions. , 2008, Physical chemistry chemical physics : PCCP.
[18] Jirí Cerný,et al. Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. , 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.
[19] Hans-Joachim Werner,et al. An efficient local coupled cluster method for accurate thermochemistry of large systems. , 2011, The Journal of chemical physics.
[20] Christof Hättig,et al. Local pair natural orbitals for excited states. , 2011, The Journal of chemical physics.
[21] Werner Kutzelnigg,et al. r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l , 1985 .
[22] Edward F. Valeev. Improving on the resolution of the identity in linear R12 ab initio theories , 2004 .
[23] Christof Hättig,et al. Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets , 2007 .
[24] Frederick R. Manby,et al. Density fitting in second-order linear-r12 Møller–Plesset perturbation theory , 2003 .
[25] Dimitrios G Liakos,et al. Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. , 2011, Journal of chemical theory and computation.
[26] So Hirata,et al. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. , 2008, The Journal of chemical physics.
[27] D. Tew,et al. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. , 2008, The Journal of chemical physics.
[28] D. Tew,et al. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory , 2009 .
[29] Kirk A Peterson,et al. Optimized auxiliary basis sets for explicitly correlated methods. , 2008, The Journal of chemical physics.
[30] Wei Li,et al. Local correlation calculations using standard and renormalized coupled-cluster approaches. , 2009, The Journal of chemical physics.
[31] Branislav Jansík,et al. Linear scaling coupled cluster method with correlation energy based error control. , 2010, The Journal of chemical physics.
[32] Marco Häser,et al. Improvements on the direct SCF method , 1989 .
[33] Paul G. Mezey,et al. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions , 1989 .
[34] 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.
[35] S. Ten-no,et al. Implementation of the CCSD(T)(F12) method using numerical quadratures , 2009 .
[36] Trygve Helgaker,et al. Quantitative quantum chemistry , 2008 .
[37] Christof Hättig,et al. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation , 2000 .
[38] D. Tew,et al. Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12). , 2010, The Journal of chemical physics.
[39] Edward F. Valeev,et al. Equations of explicitly-correlated coupled-cluster methods. , 2008, Physical chemistry chemical physics : PCCP.
[40] Frederick R Manby,et al. Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory. , 2012, The Journal of chemical physics.
[41] D. Bakowies. Extrapolation of electron correlation energies to finite and complete basis set targets. , 2007, The Journal of chemical physics.
[42] Frederick R. Manby,et al. R12 methods in explicitly correlated molecular electronic structure theory , 2006 .
[43] Christof Hättig,et al. Explicitly correlated electrons in molecules. , 2012, Chemical reviews.
[44] Edward F. Valeev,et al. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation. , 2008, Physical chemistry chemical physics : PCCP.
[45] J. Noga,et al. Alternative formulation of the matrix elements in MP2‐R12 theory , 2005 .
[46] Hans-Joachim Werner,et al. A simple and efficient CCSD(T)-F12 approximation. , 2007, The Journal of chemical physics.
[47] Hans-Joachim Werner,et al. Simplified CCSD(T)-F12 methods: theory and benchmarks. , 2009, The Journal of chemical physics.
[48] F. Neese,et al. Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. , 2012, The Journal of chemical physics.
[49] D. Tew,et al. New correlation factors for explicitly correlated electronic wave functions. , 2005, The Journal of chemical physics.
[50] Edward F. Valeev,et al. Variational formulation of perturbative explicitly-correlated coupled-cluster methods. , 2008, Physical chemistry chemical physics : PCCP.
[51] 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 .
[52] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[53] Christof Hättig,et al. Explicitly Correlated Coupled-Cluster Theory , 2010 .
[54] Frederick R. Manby,et al. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations , 2003 .
[55] Stinne Høst,et al. Local orbitals by minimizing powers of the orbital variance. , 2011, The Journal of chemical physics.
[56] P Pulay,et al. Local Treatment of Electron Correlation , 1993 .
[57] Hans-Joachim Werner,et al. Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory. , 2008, The Journal of chemical physics.
[58] D. Tew,et al. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory , 2010 .
[59] D. Tew,et al. Open-shell explicitly correlated F12 methods , 2010 .
[60] Frederick R Manby,et al. Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules. , 2009, The Journal of chemical physics.
[61] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[62] Hans-Joachim Werner,et al. Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals. , 2012, Physical chemistry chemical physics : PCCP.
[63] Frederick R Manby,et al. General orbital invariant MP2-F12 theory. , 2007, The Journal of chemical physics.
[64] Martin Head-Gordon,et al. Higher order singular value decomposition in quantum chemistry , 2010 .
[65] Peter Pulay,et al. Localizability of dynamic electron correlation , 1983 .
[66] Edward F. Valeev,et al. Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model. , 2008, The Journal of chemical physics.
[67] Hans-Joachim Werner,et al. Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors. , 2009, The Journal of chemical physics.
[68] D. Tew,et al. Pair natural orbitals in explicitly correlated second-order moller-plesset theory , 2013 .
[69] Florian Weigend,et al. Hartree–Fock exchange fitting basis sets for H to Rn † , 2008, J. Comput. Chem..
[70] F. Weigend,et al. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations , 2002 .
[71] Martin Schütz,et al. A new, fast, semi-direct implementation of linear scaling local coupled cluster theory , 2002 .
[72] Wilfried Meyer,et al. PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane , 1973 .
[73] Edward F. Valeev,et al. Explicitly correlated R12/F12 methods for electronic structure. , 2012, Chemical reviews.
[74] W. Klopper,et al. Coupled-cluster theory with simplified linear-r(12) corrections: the CCSD(R12) model. , 2005, The Journal of chemical physics.
[75] So Hirata,et al. Higher-order explicitly correlated coupled-cluster methods. , 2009, The Journal of chemical physics.
[76] Frederick R Manby,et al. Tensor factorizations of local second-order Møller-Plesset theory. , 2010, The Journal of chemical physics.
[77] D. Tew,et al. Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12. , 2010, The Journal of chemical physics.
[78] 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.
[79] D. Tew,et al. Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum] , 2008 .
[80] W. Klopper. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory. , 2004, The Journal of chemical physics.
[81] D. Tew,et al. A diagonal orbital-invariant explicitly-correlated coupled-cluster method , 2008 .
[82] Kirk A. Peterson,et al. Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets , 2009 .
[83] Dimitrios G Liakos,et al. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. , 2009, The Journal of chemical physics.
[84] 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.
[85] F. Neese,et al. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. , 2009, The Journal of chemical physics.
[86] Wim Klopper,et al. Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets , 2002 .
[87] Frederick R Manby,et al. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. , 2006, The Journal of chemical physics.
[88] R. Bartlett,et al. Natural linear-scaled coupled-cluster theory with local transferable triple excitations: applications to peptides. , 2008, The journal of physical chemistry. A.
[89] J. Paldus,et al. Recent progress in coupled cluster methods : theory and applications , 2010 .
[90] A. Köhn. Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations. , 2010, The Journal of chemical physics.
[91] Christof Hättig,et al. The MP2‐F12 method in the TURBOMOLE program package , 2011, J. Comput. Chem..
[92] D. Tew,et al. Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods , 2009 .
[93] K. Walczak,et al. Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies , 2010 .
[94] Hermann Stoll,et al. The correlation energy of crystalline silicon , 1992 .
[95] Edward F. Valeev,et al. Explicitly correlated combined coupled-cluster and perturbation methods. , 2009, The Journal of chemical physics.
[96] Stoll,et al. Correlation energy of diamond. , 1992, Physical review. B, Condensed matter.
[97] Hans-Joachim Werner,et al. An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit. , 2011, The Journal of chemical physics.
[98] H. Lischka,et al. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states , 1975 .