Chapter 4 Bond Breaking in Quantum Chemistry
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[1] Anna I. Krylov,et al. Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals , 2002 .
[2] Josef Paldus,et al. N-reference, M-state coupled-cluster method: Merging the state-universal and reduced multireference coupled-cluster theories , 2003 .
[3] C. David Sherrill,et al. Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods , 2004 .
[4] Peter Pulay,et al. The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method , 1989 .
[5] C. David Sherrill,et al. The Configuration Interaction Method: Advances in Highly Correlated Approaches , 1999 .
[6] Alistair P. Rendell,et al. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach , 1990 .
[7] Michael J. McGuire,et al. Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches , 2002 .
[8] Y. Osamura,et al. Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis , 2000 .
[9] Michael W. Schmidt,et al. The construction and interpretation of MCSCF wavefunctions. , 1998, Annual review of physical chemistry.
[10] William A. Goddard,et al. GVB–RP: A reliable MCSCF wave function for large systems , 1999 .
[11] Kerstin Andersson,et al. Multiconfigurational second-order perturbation theory , 1995 .
[12] P. Knowles,et al. A second order multiconfiguration SCF procedure with optimum convergence , 1985 .
[13] H. Nakai. Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation: Ab initio NO+MO/HF theory , 2002 .
[14] K. Freed,et al. The improved virtual orbital-complete active space configuration interaction method, a “packageable” efficient ab initio many-body method for describing electronically excited states , 2001 .
[15] John F. Stanton,et al. INVESTIGATION OF AN ASYMMETRIC TRIPLE-EXCITATION CORRECTION FOR COUPLED-CLUSTER ENERGIES , 1998 .
[16] S. Chattopadhyay,et al. State-specific multi-reference perturbation theories with relaxed coefficients: molecular applications , 2002 .
[17] S. Pal,et al. Use of Cluster Expansion Methods in the Open-Shell Correlation Problem , 1989 .
[18] Anna I. Krylov,et al. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model , 1998 .
[19] Michael W. Schmidt,et al. Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model , 1982 .
[20] Edward F. Valeev,et al. The electron and nuclear orbitals model: current challenges and future prospects , 2004 .
[21] W. Goddard,et al. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions , 1977 .
[22] Anna I. Krylov,et al. The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals , 2003 .
[23] Antara Dutta,et al. Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods , 2003 .
[24] Hans Ågren,et al. A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations , 1986 .
[25] P. Knowles,et al. An efficient internally contracted multiconfiguration–reference configuration interaction method , 1988 .
[26] Anna I. Krylov,et al. Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model , 2001 .
[27] Anna I. Krylov,et al. A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? , 2003 .
[28] C. David Sherrill,et al. An assessment of the accuracy of multireference configuration interaction (MRCI) and complete-active-space second-order perturbation theory (CASPT2) for breaking bonds to hydrogen , 2003 .
[29] L. Adamowicz,et al. Non-Born–Oppenheimer calculations of atoms and molecules , 2003 .
[30] Anna I. Krylov,et al. Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent , 2001 .
[31] Ernest R. Davidson,et al. MULTI-REFERENCE PERTURBATION THEORY , 1999 .
[32] S. P. Webb,et al. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations , 2002 .
[33] Martin Head-Gordon,et al. A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations , 2002 .
[34] H. Schaefer. Methods of Electronic Structure Theory , 1977 .