Explicitly correlated multireference configuration interaction: MRCI-F12.
暂无分享,去创建一个
[1] F. Weigend,et al. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations , 2002 .
[2] B. Roos,et al. A theoretical study of the low-lying excited states of ozone , 1995 .
[3] W. Klopper,et al. Extensions of r12 corrections to CC2-R12 for excited states. , 2006, The Journal of chemical physics.
[4] Christof Hättig,et al. Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets , 2007 .
[5] Frederick R. Manby,et al. Density fitting in second-order linear-r12 Møller–Plesset perturbation theory , 2003 .
[6] Rodney J. Bartlett,et al. Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI , 1993 .
[7] Robert J. Gdanitz,et al. Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI: the ground state potential energy curve of N2 , 1998 .
[8] 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.
[9] Kirk A Peterson,et al. Optimized auxiliary basis sets for explicitly correlated methods. , 2008, The Journal of chemical physics.
[10] Debashis Mukherjee,et al. Normal order and extended Wick theorem for a multiconfiguration reference wave function , 1997 .
[11] Seiichiro Ten-no,et al. Initiation of explicitly correlated Slater-type geminal theory , 2004 .
[12] Hans-Joachim Werner,et al. Multireference perturbation theory for large restricted and selected active space reference wave functions , 2000 .
[13] W. Klopper,et al. Coupled-cluster theory with simplified linear-r(12) corrections: the CCSD(R12) model. , 2005, The Journal of chemical physics.
[14] So Hirata,et al. Higher-order explicitly correlated coupled-cluster methods. , 2009, The Journal of chemical physics.
[15] Guntram Rauhut,et al. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory. , 2009, The Journal of chemical physics.
[16] 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.
[17] D. Tew,et al. A diagonal orbital-invariant explicitly-correlated coupled-cluster method , 2008 .
[18] P. Knowles,et al. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations , 1988 .
[19] 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.
[20] H. Werner,et al. New ab initio potential energy surfaces for the F+ H2 reaction. , 2007, The Journal of chemical physics.
[21] Wim Klopper,et al. Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets , 2002 .
[22] S. Ten-no,et al. Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory , 2003 .
[23] Edward F. Valeev,et al. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation. , 2008, Physical chemistry chemical physics : PCCP.
[24] Robert J. Gdanitz,et al. A formulation of multiple-reference CI with terms linear in the interelectronic distances , 1993 .
[25] Mihály Kállay,et al. The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations. , 2008, The Journal of chemical physics.
[26] Edward F. Valeev,et al. Explicitly correlated combined coupled-cluster and perturbation methods. , 2009, The Journal of chemical physics.
[27] Wim Klopper,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory , 1991 .
[28] So Hirata,et al. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. , 2008, The Journal of chemical physics.
[29] A. Köhn. Explicitly correlated connected triple excitations in coupled-cluster theory. , 2009, The Journal of chemical physics.
[30] D. Tew,et al. Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods , 2009 .
[31] Frederick R Manby,et al. General orbital invariant MP2-F12 theory. , 2007, The Journal of chemical physics.
[32] Edward F. Valeev,et al. Variational formulation of perturbative explicitly-correlated coupled-cluster methods. , 2008, Physical chemistry chemical physics : PCCP.
[33] 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.
[34] Hans-Joachim Werner,et al. Internally contracted multiconfiguration-reference configuration interaction calculations for excited states , 1992 .
[35] P. Knowles,et al. An efficient internally contracted multiconfiguration–reference configuration interaction method , 1988 .
[36] Edward F. Valeev,et al. Analysis of the errors in explicitly correlated electronic structure theory. , 2005, Physical chemistry chemical physics : PCCP.
[37] I. Shavitt. Geometry and singlet−triplet energy gap in methylene: a critical review of experimental and theoretical determinations , 1985 .
[38] W. Kutzelnigg,et al. Møller-plesset calculations taking care of the correlation CUSP , 1987 .
[39] J. Noga,et al. Alternative formulation of the matrix elements in MP2‐R12 theory , 2005 .
[40] 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.
[41] S. Ten-no. A simple F12 geminal correction in multi-reference perturbation theory , 2007 .
[42] Rick A. Kendall,et al. Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides , 1993 .
[43] Hans-Joachim Werner,et al. Explicitly correlated RMP2 for high-spin open-shell reference states. , 2008, The Journal of chemical physics.
[44] Dong H. Zhang,et al. Breakdown of the Born-Oppenheimer Approximation in the F+ o-D2 → DF + D Reaction , 2007, Science.
[45] Florian Weigend,et al. A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency , 2002 .
[46] Kimihiko Hirao,et al. Multireference Møller-Plesset method , 1992 .
[47] Gareth W Richings,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.
[48] J. Noga,et al. Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates , 1994 .
[49] Edward F. Valeev,et al. Universal perturbative explicitly correlated basis set incompleteness correction. , 2009, The Journal of chemical physics.
[50] Ernest R. Davidson,et al. Size consistency in the dilute helium gas electronic structure , 1977 .
[51] Toru Shiozaki,et al. Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12. , 2010, The Journal of chemical physics.
[52] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[53] Edward F. Valeev. Improving on the resolution of the identity in linear R12 ab initio theories , 2004 .
[54] T. Martínez,et al. Variational geminal-augmented multireference self-consistent field theory: two-electron systems. , 2010, The Journal of chemical physics.
[55] Rick A. Kendall,et al. BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. III: CONFIGURATION INTERACTION CALCULATIONS ON FIRST ROW HOMONUCLEAR DIATOMICS , 1993 .
[56] 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.
[57] Werner Kutzelnigg,et al. r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l , 1985 .
[58] 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.
[59] Robert J. Gdanitz,et al. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) , 1988 .
[60] Don W. Arnold,et al. Study of low‐lying electronic states of ozone by anion photoelectron spectroscopy of O−3 , 1994 .
[61] T. Shiozaki. Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature , 2009 .
[62] Josef Paldus,et al. Recent Progress in Coupled Cluster Methods , 2010 .
[63] 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.
[64] J. Noga,et al. Second order explicitly correlated R12 theory revisited: a second quantization framework for treatment of the operators' partitionings. , 2007, The Journal of chemical physics.
[65] A. Köhn. A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory. , 2009, The Journal of chemical physics.
[66] Hans-Joachim Werner,et al. A simple and efficient CCSD(T)-F12 approximation. , 2007, The Journal of chemical physics.
[67] Hans-Joachim Werner,et al. Simplified CCSD(T)-F12 methods: theory and benchmarks. , 2009, The Journal of chemical physics.
[68] 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.
[69] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[70] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[71] Hans-Joachim Werner,et al. Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions. , 2008, Physical chemistry chemical physics : PCCP.