Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies
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[1] D. Tew,et al. Automated incremental scheme for explicitly correlated methods. , 2010, The Journal of chemical physics.
[2] J. Friedrich,et al. Fully Automated Implementation of the Incremental Scheme for Correlation Energies , 2010 .
[3] K. Fink,et al. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO. , 2009, Physical chemistry chemical physics : PCCP.
[4] Trygve Helgaker,et al. Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. , 2009, The Journal of chemical physics.
[5] Masato Kobayashi,et al. Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations. , 2009, The Journal of chemical physics.
[6] Wei Li,et al. Local correlation calculations using standard and renormalized coupled-cluster approaches. , 2009, The Journal of chemical physics.
[7] B. Paulus,et al. Electron correlation contribution to the N2O/ceria(111) interaction , 2009 .
[8] 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.
[9] A. Rheingold,et al. Classical versus bridged allyl ligands in magnesium complexes: the role of solvent. , 2009, Journal of the American Chemical Society.
[10] Mark S. Gordon,et al. Accurate methods for large molecular systems. , 2009, The journal of physical chemistry. B.
[11] K. Walczak,et al. Evaluation of core and core–valence correlation contributions using the incremental scheme , 2009 .
[12] 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.
[13] Michael Dolg,et al. Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer. , 2008, The Journal of chemical physics.
[14] Cesare Pisani,et al. Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications , 2008, J. Comput. Chem..
[15] J. Friedrich,et al. Evaluation of incremental correlation energies for open-shell systems: application to the intermediates of the 4-exo cyclization, arduengo carbenes and an anionic water cluster. , 2008, The journal of physical chemistry. A.
[16] Masato Kobayashi,et al. Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations. , 2008, The Journal of chemical physics.
[17] Christian Ochsenfeld,et al. Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory. , 2008, Physical chemistry chemical physics : PCCP.
[18] J. Friedrich,et al. Using symmetry in the framework of the incremental scheme: Molecular applications , 2008 .
[19] Heather Netzloff,et al. Ab initio energies of nonconducting crystals by systematic fragmentation. , 2007, The Journal of chemical physics.
[20] J. Friedrich,et al. Energy screening for the incremental scheme: application to intermolecular interactions. , 2007, The journal of physical chemistry. A.
[21] J. Friedrich,et al. Error analysis of incremental electron correlation calculations and applications to clusters and potential energy surfaces , 2007 .
[22] M. Dolg,et al. Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme. , 2007, The Journal of chemical physics.
[23] J. Olsen,et al. General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. , 2007, The Journal of chemical physics.
[24] Michael Dolg,et al. Fully automated implementation of the incremental scheme: application to CCSD energies for hydrocarbons and transition metal compounds. , 2007, The Journal of chemical physics.
[25] Jun Li,et al. Basis Set Exchange: A Community Database for Computational Sciences , 2007, J. Chem. Inf. Model..
[26] R. Nesbet. Atomic Bethe‐Goldstone Equations , 2007 .
[27] M. Nooijen,et al. Dynamically screened local correlation method using enveloping localized orbitals. , 2006, The Journal of chemical physics.
[28] I. Røeggen. An ab initio study of the fcc and hcp structures of helium. , 2006, The Journal of chemical physics.
[29] Cristina Puzzarini,et al. Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements , 2005 .
[30] Martin Head-Gordon,et al. A local correlation model that yields intrinsically smooth potential-energy surfaces. , 2005, The Journal of chemical physics.
[31] Guntram Rauhut,et al. Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data , 2005 .
[32] Wei Li,et al. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules. , 2005, Journal of the American Chemical Society.
[33] Michael A Collins,et al. Approximate ab initio energies by systematic molecular fragmentation. , 2005, The Journal of chemical physics.
[34] Rodney J Bartlett,et al. A natural linear scaling coupled-cluster method. , 2004, The Journal of chemical physics.
[35] Kazuo Kitaura,et al. Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method. , 2004, The Journal of chemical physics.
[36] John Z. H. Zhang,et al. Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy , 2003 .
[37] 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 .
[38] Hans-Joachim Werner,et al. Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD) , 2001 .
[39] S. L. Dixon,et al. Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method , 2000, J. Comput. Chem..
[40] Martin Head-Gordon,et al. Closely approximating second-order Mo/ller–Plesset perturbation theory with a local triatomics in molecules model , 2000 .
[41] M. Dolg,et al. Ab initio treatment of electron correlations in polymers: lithium hydride chain and beryllium hydride polymer , 2000, cond-mat/0002124.
[42] Beate Paulus,et al. Ab initio calculation of ground-state properties of rare-gas crystals. , 1999 .
[43] P. Fulde,et al. WAVE-FUNCTION-BASED CORRELATED AB INITIO CALCULATIONS ON CRYSTALLINE SOLIDS , 1999, cond-mat/9905335.
[44] Vipin Kumar,et al. A Fast and High Quality Multilevel Scheme for Partitioning Irregular Graphs , 1998, SIAM J. Sci. Comput..
[45] Holger Patzelt,et al. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency , 1998 .
[46] Martin Head-Gordon,et al. Non-iterative local second order Møller–Plesset theory , 1998 .
[47] F. Weigend,et al. RI-MP2: first derivatives and global consistency , 1997 .
[48] David Feller,et al. The role of databases in support of computational chemistry calculations , 1996, J. Comput. Chem..
[49] Hans-Joachim Werner,et al. Local treatment of electron correlation in coupled cluster theory , 1996 .
[50] Weitao Yang,et al. A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules , 1995 .
[51] Thom H. Dunning,et al. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon , 1995 .
[52] Stoll,et al. Correlation energy of diamond. , 1992, Physical review. B, Condensed matter.
[53] Hermann Stoll,et al. The correlation energy of crystalline silicon , 1992 .
[54] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[55] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[56] Peter Pulay,et al. Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method , 1987 .
[57] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[58] Peter Pulay,et al. Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory , 1986 .
[59] I. R. eggen. Derivation of an extended geminal model , 1983 .
[60] Klaus Ruedenberg,et al. Localized Atomic and Molecular Orbitals , 1963 .
[61] S. F. Boys,et al. Canonical Configurational Interaction Procedure , 1960 .
[62] Donald G Truhlar,et al. Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers. , 2008, Journal of chemical theory and computation.
[63] B. Paulus,et al. Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2− (n= 5–12) and B4H4 , 2001 .
[64] P Pulay,et al. Local Treatment of Electron Correlation , 1993 .