A simple and efficient CCSD(T)-F12 approximation.
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[1] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited , 2001 .
[2] Christof Hättig,et al. Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets , 2007 .
[3] Edward F. Valeev. Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals , 2006 .
[4] W. Klopper,et al. Inclusion of the (T) triples correction into the linear‐r12 corrected coupled‐cluster model CCSD(R12) , 2006 .
[5] Edward F. Valeev,et al. Analysis of the errors in explicitly correlated electronic structure theory. , 2005, Physical chemistry chemical physics : PCCP.
[6] Edward F. Valeev. Improving on the resolution of the identity in linear R12 ab initio theories , 2004 .
[7] E. Hylleraas,et al. Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium , 1929 .
[8] F. Weigend,et al. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations , 2002 .
[9] T. Helgaker,et al. Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals , 2002 .
[10] J. Noga,et al. Alternative formulation of the matrix elements in MP2‐R12 theory , 2005 .
[11] Edward F. Valeev. Combining explicitly correlated R12 and Gaussian geminal electronic structure theories. , 2006, The Journal of chemical physics.
[12] R. T. Pack,et al. Cusp Conditions for Molecular Wavefunctions , 1966 .
[13] Wim Klopper,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory , 1991 .
[14] Frederick R Manby,et al. General orbital invariant MP2-F12 theory. , 2007, The Journal of chemical physics.
[15] D. Tew,et al. New correlation factors for explicitly correlated electronic wave functions. , 2005, The Journal of chemical physics.
[16] 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.
[17] T. Helgaker,et al. Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122) , 2002 .
[18] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[19] Frederick R. Manby,et al. Density fitting in second-order linear-r12 Møller–Plesset perturbation theory , 2003 .
[20] Trygve Helgaker,et al. Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations , 2000 .
[21] Florian Weigend,et al. A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency , 2002 .
[22] W. Kutzelnigg,et al. MP2-R12 calculations on the relative stability of carbocations , 1990 .
[23] J. Noga,et al. Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates , 1994 .
[24] Seiichiro Ten-no,et al. Initiation of explicitly correlated Slater-type geminal theory , 2004 .
[25] F. Manby,et al. Explicitly correlated second-order perturbation theory using density fitting and local approximations. , 2006, The Journal of chemical physics.
[26] W. Klopper,et al. Coupled-cluster theory with simplified linear-r(12) corrections: the CCSD(R12) model. , 2005, The Journal of chemical physics.
[27] 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.
[28] 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.
[29] Wim Klopper,et al. Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets , 2002 .
[30] Frederick R Manby,et al. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. , 2006, The Journal of chemical physics.
[31] D. Tew,et al. A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2. , 2006, The Journal of chemical physics.
[32] W. Kutzelnigg,et al. Møller-plesset calculations taking care of the correlation CUSP , 1987 .
[33] Wim Klopper,et al. CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve , 1992 .
[34] F. Manby,et al. An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal. , 2004, The Journal of chemical physics.
[35] Hans-Joachim Werner,et al. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods , 1992 .