Explicitly correlated composite thermochemistry of transition metal species.
暂无分享,去创建一个
Kirk A. Peterson | J. Grant Hill | H. Werner | K. Peterson | H.-J. Werner | D. Bross | J. Hill | David H. Bross
[1] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[2] James A Platts,et al. Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2008, The Journal of chemical physics.
[3] Hans-Joachim Werner,et al. Coupled cluster theory for high spin, open shell reference wave functions , 1993 .
[4] R. Bartlett,et al. The full CCSDT model for molecular electronic structure , 1987 .
[5] J Grant Hill,et al. Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar. , 2010, The Journal of chemical physics.
[6] J. Margrave,et al. Mass spectrometric studies at high temperatures. XVI. Sublimation pressures for titanium(III)fluoride and the stabilities of TiF2(g) and TiF(g) , 1967 .
[7] D. Dixon,et al. Prediction of reliable metal-PH3 bond energies for Ni, Pd, and Pt in the 0 and +2 oxidation states. , 2010, Inorganic chemistry.
[8] Hans-Joachim Werner,et al. Explicitly correlated RMP2 for high-spin open-shell reference states. , 2008, The Journal of chemical physics.
[9] 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 .
[10] V. Yungman. Thermal constants of substances , 1999 .
[11] Hans-Joachim Werner,et al. Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements , 2011 .
[12] Angela K. Wilson,et al. Quantitative computational thermochemistry of transition metal species. , 2007, The journal of physical chemistry. A.
[13] Krishnan Raghavachari,et al. Investigation of Gaussian4 theory for transition metal thermochemistry. , 2009, The journal of physical chemistry. A.
[14] Kirk A. Peterson,et al. Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets , 2009 .
[15] Christof Hättig,et al. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation , 2000 .
[16] 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.
[17] Hans-Joachim Werner,et al. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. , 2009, The Journal of chemical physics.
[18] David A Dixon,et al. Accurate thermochemistry for transition metal oxide clusters. , 2009, The journal of physical chemistry. A.
[19] Christof Hättig,et al. Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation , 2003 .
[20] Holger Patzelt,et al. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency , 1998 .
[21] Edward F. Valeev. Improving on the resolution of the identity in linear R12 ab initio theories , 2004 .
[22] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[23] David Feller,et al. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures. , 2008, The Journal of chemical physics.
[24] P. Taylor,et al. A diagnostic for determining the quality of single‐reference electron correlation methods , 2009 .
[25] J. Platts,et al. Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements. , 2009, Journal of chemical theory and computation.
[26] Hans-Joachim Werner,et al. Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´) , 2010 .
[27] G. Herzberg,et al. Molecular Spectra and Molecular Structure , 1992 .
[28] Christof Hättig,et al. Explicitly correlated electrons in molecules. , 2012, Chemical reviews.
[29] Trygve Helgaker,et al. Basis-set convergence in correlated calculations on Ne, N2, and H2O , 1998 .
[30] D. Hildenbrand. Dissociation energies of the monochlorides and dichlorides of Cr, Mn, Fe, Co, and Ni , 1995 .
[31] R. Bartlett,et al. The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions , 1990 .
[32] Jan M. L. Martin. Ab initio total atomization energies of small molecules — towards the basis set limit , 1996 .
[33] Henry F. Schaefer,et al. A new implementation of the full CCSDT model for molecular electronic structure , 1988 .
[34] John F. Stanton,et al. INVESTIGATION OF AN ASYMMETRIC TRIPLE-EXCITATION CORRECTION FOR COUPLED-CLUSTER ENERGIES , 1998 .
[35] Kirk A. Peterson,et al. Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets , 2012 .
[36] R. Bartlett,et al. Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations , 1991 .
[37] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[38] D. Dixon,et al. Molecular Structures, Acid−Base Properties, and Formation of Group 6 Transition Metal Hydroxides , 2011 .
[39] Frederick R. Manby,et al. Explicitly correlated coupled cluster methods with pair-specific geminals , 2011 .
[40] Rodney J. Bartlett,et al. Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method , 1998 .
[41] L. Radom,et al. Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures. , 2012, Journal of chemical theory and computation.
[42] Nathan J. DeYonker,et al. Accurate thermochemistry for transition metal complexes from first-principles calculations. , 2009, The Journal of chemical physics.
[43] Gaseous vanadium molybdate and tungstates: thermodynamic properties and structures. , 2012, Inorganic chemistry.
[44] Edward F. Valeev,et al. Explicitly correlated R12/F12 methods for electronic structure. , 2012, Chemical reviews.
[45] Mihály Kállay,et al. Approximate treatment of higher excitations in coupled-cluster theory. , 2005, The Journal of chemical physics.
[46] P. Knowles,et al. Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)] , 2000 .
[47] Nevin Horace Oliphant,et al. A multireference coupled-cluster method using a single-reference formalism. , 1991 .
[48] Nathan J DeYonker,et al. Toward accurate theoretical thermochemistry of first row transition metal complexes. , 2012, The journal of physical chemistry. A.
[49] Jenning Y. Seto,et al. Vibration-rotation emission spectra and combined isotopomer analyses for the coinage metal hydrides: CuH & CuD, AgH & AgD, and AuH & AuD , 1999 .
[50] 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 .
[51] Markus Reiher,et al. The generalized Douglas–Kroll transformation , 2002 .
[52] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited , 2001 .
[53] Mihály Kállay,et al. Higher excitations in coupled-cluster theory , 2001 .
[54] David A Dixon,et al. Electron affinities, fluoride affinities, and heats of formation of the second row transition metal hexafluorides: MF(6) (M = Mo, Tc, Ru, Rh, Pd, Ag). , 2010, The journal of physical chemistry. A.
[55] Florian Weigend,et al. Hartree–Fock exchange fitting basis sets for H to Rn † , 2008, J. Comput. Chem..
[56] F. Weigend,et al. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations , 2002 .
[57] Nathan J. DeYonker,et al. Multireference Character for 3d Transition-Metal-Containing Molecules. , 2012, Journal of chemical theory and computation.
[58] D. Dixon,et al. Chapter One - A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table , 2012 .
[59] Bartley B. Ebbinghaus,et al. Thermodynamics of gas phase chromium species: The chromium oxides, the chromium oxyhydroxides, and volatility calculations in waste incineration processes , 1993 .
[60] Mihály Kállay,et al. Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case. , 2008, The Journal of chemical physics.
[61] Marvin Douglas,et al. Quantum electrodynamical corrections to the fine structure of helium , 1971 .
[62] Seiichiro Ten-no,et al. Initiation of explicitly correlated Slater-type geminal theory , 2004 .
[63] Kirk A Peterson,et al. Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2005, The Journal of chemical physics.
[64] K. Peterson,et al. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods. , 2006, The Journal of chemical physics.
[65] G. Rauhut,et al. Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations? , 2013, The Journal of chemical physics.
[66] Frederick R. Manby,et al. R12 methods in explicitly correlated molecular electronic structure theory , 2006 .
[67] Hans-Joachim Werner,et al. A simple and efficient CCSD(T)-F12 approximation. , 2007, The Journal of chemical physics.
[68] Hans-Joachim Werner,et al. Simplified CCSD(T)-F12 methods: theory and benchmarks. , 2009, The Journal of chemical physics.
[69] Richard A Friesner,et al. A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation. , 2012, Physical chemistry chemical physics : PCCP.
[70] D. Dixon,et al. Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges , 2012, Theoretical Chemistry Accounts.
[71] R. Bartlett,et al. The coupled‐cluster single, double, triple, and quadruple excitation method , 1992 .
[72] Bernd A. Hess,et al. Revision of the Douglas-Kroll transformation. , 1989, Physical review. A, General physics.
[73] Frederick R Manby,et al. General orbital invariant MP2-F12 theory. , 2007, The Journal of chemical physics.
[74] D. Dixon,et al. Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies , 2012 .