All‐electron basis sets for heavy elements
暂无分享,去创建一个
[1] C. T. Campos,et al. Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations , 2013 .
[2] J. Grant Hill,et al. Gaussian basis sets for molecular applications , 2013 .
[3] Frank Neese,et al. All-electron scalar relativistic basis sets for the 6p elements , 2012, Theoretical Chemistry Accounts.
[4] P. Pyykkö. Relativistic effects in chemistry: more common than you thought. , 2012, Annual review of physical chemistry.
[5] K. Dyall. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications , 2012, Theoretical Chemistry Accounts.
[6] K. Hirao,et al. The Douglas-Kroll-Hess approach. , 2012, Chemical reviews.
[7] Michael Dolg,et al. Relativistic pseudopotentials: their development and scope of applications. , 2012, Chemical reviews.
[8] Michael Dolg,et al. Segmented Contracted Douglas-Kroll-Hess Adapted Basis Sets for Lanthanides. , 2011, Journal of chemical theory and computation.
[9] W. Scherer,et al. Relativistic effects on the topology of the electron density , 2011 .
[10] K. Dyall. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn , 2011 .
[11] F. Neese,et al. Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited. , 2011, Journal of chemical theory and computation.
[12] Michael Dolg,et al. Pseudopotentials and modelpotentials , 2011 .
[13] Frank Neese,et al. All-Electron Scalar Relativistic Basis Sets for the Actinides , 2011 .
[14] Frank Neese,et al. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? , 2011, Journal of chemical theory and computation.
[15] FRANCESCO AQUILANTE,et al. MOLCAS 7: The Next Generation , 2010, J. Comput. Chem..
[16] K. Dyall. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4s, 5s, 6s, and 7s elements. , 2009, The journal of physical chemistry. A.
[17] Frank Neese,et al. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. , 2009, Journal of chemical theory and computation.
[18] Frank Neese,et al. Accurate theoretical chemistry with coupled pair models. , 2009, Accounts of chemical research.
[19] F. Neese,et al. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange , 2009 .
[20] M. Reiher,et al. Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science , 2009 .
[21] Roland Lindh,et al. New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3. , 2008, The journal of physical chemistry. A.
[22] J. Cirera,et al. Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective , 2008 .
[23] M. Solà,et al. Importance of the basis set for the spin-state energetics of iron complexes. , 2008, The journal of physical chemistry. A.
[24] Frank Neese,et al. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. , 2008, Journal of chemical theory and computation.
[25] M. Reiher,et al. The electronic structure of the tris(ethylene) complexes [M(C2H4)3] (M=Ni, Pd, and Pt): a combined experimental and theoretical study. , 2007, Chemistry.
[26] Roland Lindh,et al. Unbiased auxiliary basis sets for accurate two-electron integral approximations. , 2007, The Journal of chemical physics.
[27] K. Dyall,et al. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu , 2007 .
[28] K. Dyall. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr , 2007 .
[29] P. Fan,et al. High-order electron-correlation methods with scalar relativistic and spin-orbit corrections. , 2007, The Journal of chemical physics.
[30] Markus Reiher,et al. Regular no-pair Dirac operators: Numerical study of the convergence of high-order Douglas–Kroll–Hess transformations , 2007 .
[31] H. Tatewaki,et al. Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr. , 2006, The Journal of chemical physics.
[32] K. Dyall. Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements , 2006 .
[33] Markus Reiher,et al. Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order. , 2006, The Journal of chemical physics.
[34] Yoshihiro Watanabe,et al. Relativistic Gaussian basis sets for molecular calculations: Fully optimized single‐family exponent basis sets for HHg , 2006, J. Comput. Chem..
[35] Markus Reiher,et al. Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry , 2006 .
[36] Roland Lindh,et al. New relativistic ANO basis sets for transition metal atoms. , 2005, The journal of physical chemistry. A.
[37] B. Roos,et al. New relativistic ANO basis sets for actinide atoms , 2005 .
[38] F. Neese,et al. Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. , 2005, The Journal of chemical physics.
[39] K. Fægri. Even tempered basis sets for four-component relativistic quantum chemistry , 2005 .
[40] C. Wüllen. Sixth-order Douglas–Kroll: two-component reference data for one-electron ions from 1s12 through 4f72 , 2005 .
[41] D. Cremer,et al. A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian--formulation and applications. , 2005, The Journal of chemical physics.
[42] Markus Reiher,et al. Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order. , 2004, The Journal of chemical physics.
[43] H. Tatewaki,et al. Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation. , 2004, The Journal of chemical physics.
[44] Markus Reiher,et al. Exact decoupling of the Dirac Hamiltonian. I. General theory. , 2004, The Journal of chemical physics.
[45] M. Reiher,et al. Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation. , 2004, The Journal of chemical physics.
[46] Roland Lindh,et al. Main group atoms and dimers studied with a new relativistic ANO basis set , 2004 .
[47] D. Cremer,et al. On the physical meaning of the ZORA Hamiltonian , 2003 .
[48] Erik Van Lenthe,et al. Optimized Slater‐type basis sets for the elements 1–118 , 2003, J. Comput. Chem..
[49] Markus Reiher,et al. The generalized Douglas–Kroll transformation , 2002 .
[50] M. Filatov. On representation of the Hamiltonian matrix elements in relativistic regular approximation , 2002 .
[51] Bernd Schimmelpfennig,et al. The restricted active space (RAS) state interaction approach with spin-orbit coupling , 2002 .
[52] O. Matsuoka,et al. Relativistic Gaussian basis sets for molecular calculations: Cs–Hg , 2001 .
[53] F. Matthias Bickelhaupt,et al. Chemistry with ADF , 2001, J. Comput. Chem..
[54] K. Fægri. Relativistic Gaussian basis sets for the elements K – Uuo , 2001 .
[55] J. Olsen,et al. Basis-set convergence of the two-electron Darwin term , 2000 .
[56] Trygve Helgaker,et al. Highly accurate calculations of molecular electronic structure , 1999 .
[57] Christoph van Wüllen,et al. Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations , 1998 .
[58] F. E. Jorge,et al. Accurate universal Gaussian basis set for all atoms of the Periodic Table , 1998 .
[59] Lucas Visscher,et al. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions , 1997 .
[60] G. Frenking,et al. Topological analysis of electron density distribution taken from a pseudopotential calculation , 1997, J. Comput. Chem..
[61] Evert Jan Baerends,et al. The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules. , 1996 .
[62] Manuela Merchán,et al. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions , 1995 .
[63] Marco Häser,et al. Auxiliary basis sets to approximate Coulomb potentials , 1995 .
[64] Evert Jan Baerends,et al. Relativistic total energy using regular approximations , 1994 .
[65] K. Dyall. An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian , 1994 .
[66] Evert Jan Baerends,et al. Relativistic regular two‐component Hamiltonians , 1993 .
[67] Mariusz Klobukowski,et al. Well-tempered Gaussian basis sets for the calculation of matrix Hartree-Fock wavefunctions , 1993 .
[68] Werner Kutzelnigg,et al. Rates of convergence of the partial‐wave expansions of atomic correlation energies , 1992 .
[69] A. Savin,et al. Contribution to the electron distribution analysis. I. Shell structure of atoms , 1991 .
[70] B. Miguel,et al. A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents , 1990 .
[71] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[72] O. Matsuoka,et al. Relativistic well-tempered Gaussian basis sets , 1987 .
[73] I. Lindgren,et al. A relativistic pair equation projected onto positive energy states , 1987 .
[74] Peter R. Taylor,et al. General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .
[75] W. Nieuwpoort,et al. The use of gaussian nuclear charge distributions for the calculation of relativistic electronic wavefunctions using basis set expansions , 1987 .
[76] Lindgren,et al. Comment on relativistic wave equations and negative-energy states. , 1986, Physical review. A, General physics.
[77] R. Dreizler,et al. A Griffin–Hill–Wheeler version of the Hartree–Fock equations , 1986 .
[78] Richard E. Stanton,et al. Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations , 1984 .
[79] Stephen Wilson,et al. UNIVERSAL BASIS SETS AND TRANSFERABILITY OF INTEGRALS , 1978 .
[80] W. Nieuwpoort,et al. Universal atomic basis sets , 1978 .
[81] Frank Neese,et al. The ORCA program system , 2012 .
[82] M. Reiher. Relativistic Douglas–Kroll–Hess theory , 2012 .
[83] Frank Neese,et al. Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods , 2011 .
[84] Daniel Kats,et al. Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules , 2011 .
[85] W. Schwarz. An Introduction to Relativistic Quantum Chemistry , 2010 .
[86] K. Dyall,et al. Revised relativistic basis sets for the 5d elements Hf–Hg , 2009 .
[87] W. Kutzelnigg. Relativistic corrections to the partial wave expansion of two-electron atoms† , 2008 .
[88] Frank Neese,et al. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. , 2008, Journal of chemical theory and computation.
[89] K. Dyall. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd , 2007 .
[90] A. Savin,et al. Contribution to the electron distribution analysis , 1999 .
[91] M. Zerner,et al. Spin-averaged Hartree-Fock procedure for spectroscopic calculations: The absorption spectrum of Mn2+ in ZnS crystals , 1997 .
[92] P. Taylor,et al. Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations , 1991 .
[93] Pekka Pyykkö,et al. Relativistic Quantum Chemistry , 1978 .
[94] John C. Slater,et al. The self-consistent field for molecules and solids , 1974 .
[95] J. Desclaux. Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120 , 1973 .