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@article{Levchenko_2004,
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author = {Levchenko,Sergey V. and Krylov,Anna I.},
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date-added = {2020-12-06 14:37:40 +0100},
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date-modified = {2020-12-06 14:37:50 +0100},
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doi = {10.1063/1.1630018},
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eprint = {https://doi.org/10.1063/1.1630018},
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journal = {J. Chem. Phys.},
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number = {1},
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pages = {175-185},
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title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene},
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url = {https://doi.org/10.1063/1.1630018},
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volume = {120},
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year = {2004},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1630018}}
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@article{Krylov_2001a,
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abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.},
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author = {Anna I. Krylov},
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date-added = {2020-12-06 14:37:09 +0100},
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date-modified = {2020-12-06 14:37:29 +0100},
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doi = {https://doi.org/10.1016/S0009-2614(01)00287-1},
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issn = {0009-2614},
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journal = {Chem. Phys. Lett.},
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number = {4},
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pages = {375 - 384},
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title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model},
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url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
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volume = {338},
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year = {2001},
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Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
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Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}}
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@article{Krylov_2001b,
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abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.},
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author = {Anna I. Krylov},
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date-added = {2020-12-06 14:36:46 +0100},
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date-modified = {2020-12-06 14:37:01 +0100},
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doi = {https://doi.org/10.1016/S0009-2614(01)00287-1},
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issn = {0009-2614},
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journal = {Chem. Phys. Lett.},
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number = {4},
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pages = {375 - 384},
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title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model},
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url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
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volume = {338},
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year = {2001},
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Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
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Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}}
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@article{Krylov_2002,
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author = {Krylov,Anna I. and Sherrill,C. David},
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date-added = {2020-12-06 14:36:32 +0100},
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date-modified = {2020-12-06 14:36:39 +0100},
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doi = {10.1063/1.1445116},
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eprint = {https://doi.org/10.1063/1.1445116},
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journal = {J. Chem. Phys.},
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number = {8},
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pages = {3194-3203},
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title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals},
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url = {https://doi.org/10.1063/1.1445116},
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volume = {116},
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year = {2002},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1445116}}
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@article{Sears_2003,
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author = {Sears,John S. and Sherrill,C. David and Krylov,Anna I.},
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date-added = {2020-12-06 14:35:55 +0100},
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date-modified = {2020-12-06 14:36:03 +0100},
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doi = {10.1063/1.1568735},
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eprint = {https://doi.org/10.1063/1.1568735},
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journal = {J. Chem. Phys.},
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number = {20},
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pages = {9084-9094},
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title = {A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?},
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url = {https://doi.org/10.1063/1.1568735},
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volume = {118},
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year = {2003},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1568735}}
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@article{Slipchenko_2002,
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author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
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date-added = {2020-12-06 14:35:38 +0100},
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date-modified = {2020-12-06 14:35:48 +0100},
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doi = {10.1063/1.1498819},
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eprint = {https://doi.org/10.1063/1.1498819},
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journal = {J. Chem. Phys.},
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number = {10},
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pages = {4694-4708},
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title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study},
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url = {https://doi.org/10.1063/1.1498819},
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volume = {117},
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year = {2002},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1498819}}
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@article{Slipchenko_2003,
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author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
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date-added = {2020-12-06 14:34:59 +0100},
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date-modified = {2020-12-06 14:35:07 +0100},
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doi = {10.1063/1.1561052},
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eprint = {https://doi.org/10.1063/1.1561052},
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journal = {J. Chem. Phys.},
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number = {15},
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pages = {6874-6883},
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title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies},
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url = {https://doi.org/10.1063/1.1561052},
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volume = {118},
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year = {2003},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1561052}}
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@article{Sherrill_1998,
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author = {Sherrill,C. David and Krylov,Anna I. and Byrd,Edward F. C. and Head-Gordon,Martin},
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date-added = {2020-12-06 14:34:43 +0100},
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date-modified = {2020-12-06 14:34:52 +0100},
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doi = {10.1063/1.477023},
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eprint = {https://doi.org/10.1063/1.477023},
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journal = {J. Chem. Phys.},
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number = {11},
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pages = {4171-4181},
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title = {Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+},
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url = {https://doi.org/10.1063/1.477023},
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volume = {109},
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year = {1998},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.477023}}
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@article{Krylov_2000,
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author = {Krylov,Anna I. and Sherrill,C. David and Head-Gordon,Martin},
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date-added = {2020-12-06 14:34:27 +0100},
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date-modified = {2020-12-06 14:34:33 +0100},
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doi = {10.1063/1.1311292},
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eprint = {https://doi.org/10.1063/1.1311292},
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journal = {The Journal of Chemical Physics},
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number = {16},
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pages = {6509-6527},
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title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models},
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url = {https://doi.org/10.1063/1.1311292},
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volume = {113},
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year = {2000},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1311292}}
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@article{Casanova_2008,
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author = {Casanova,David and Head-Gordon,Martin},
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date-added = {2020-12-06 14:34:10 +0100},
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date-modified = {2020-12-06 14:34:19 +0100},
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doi = {10.1063/1.2965131},
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eprint = {https://doi.org/10.1063/1.2965131},
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journal = {J. Chem. Phys.},
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number = {6},
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pages = {064104},
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title = {The spin-flip extended single excitation configuration interaction method},
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url = {https://doi.org/10.1063/1.2965131},
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volume = {129},
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year = {2008},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2965131}}
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@article{Casanova_2009b,
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abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.},
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author = {Casanova, David and Head-Gordon, Martin},
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date-added = {2020-12-06 14:33:51 +0100},
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date-modified = {2020-12-06 14:34:00 +0100},
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doi = {10.1039/B911513G},
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issue = {42},
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journal = {Phys. Chem. Chem. Phys.},
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pages = {9779-9790},
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publisher = {The Royal Society of Chemistry},
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title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples},
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url = {http://dx.doi.org/10.1039/B911513G},
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volume = {11},
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year = {2009},
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Bdsk-Url-1 = {http://dx.doi.org/10.1039/B911513G}}
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@article{Casanova_2009a,
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author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin},
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date-added = {2020-12-06 14:33:13 +0100},
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date-modified = {2020-12-06 14:34:04 +0100},
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doi = {10.1063/1.3066652},
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eprint = {https://doi.org/10.1063/1.3066652},
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journal = {J. Chem. Phys.},
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number = {4},
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pages = {044103},
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title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples},
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url = {https://doi.org/10.1063/1.3066652},
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volume = {130},
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year = {2009},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3066652}}
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@article{Mayhall_2014c,
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abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.},
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author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin},
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date-added = {2020-12-06 14:32:58 +0100},
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date-modified = {2020-12-06 14:33:04 +0100},
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doi = {10.1039/C4CP02818J},
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issue = {41},
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journal = {Phys. Chem. Chem. Phys.},
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pages = {22694-22705},
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publisher = {The Royal Society of Chemistry},
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title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules},
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url = {http://dx.doi.org/10.1039/C4CP02818J},
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volume = {16},
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year = {2014},
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Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02818J}}
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@article{Mayhall_2014b,
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author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin},
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date-added = {2020-12-06 14:32:34 +0100},
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date-modified = {2020-12-06 14:32:50 +0100},
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doi = {10.1021/ct400898p},
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eprint = {https://doi.org/10.1021/ct400898p},
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journal = {J. Chem. Phys.},
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note = {PMID: 26580035},
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number = {2},
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pages = {589-599},
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title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations},
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url = {https://doi.org/10.1021/ct400898p},
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volume = {10},
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year = {2014},
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Bdsk-Url-1 = {https://doi.org/10.1021/ct400898p}}
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@article{Bell_2013,
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abstract = {The restricted active space spin-flip (RAS-SF) approach is a multistate{,} spin-complete{,} variational and size consistent method applicable to systems featuring electronic (near-)degeneracies. In contrast to CASSCF it does not involve orbital optimizations and so avoids issues such as root-flipping and state averaging. This also makes RAS-SF calculations roughly 100--1000 times faster. In this paper RAS-SF method is extended to include variable orbital active spaces and three or more spin-flips{,} which allows the study of polynuclear metal systems{,} triple bond dissociations and organic polyradicals featuring more than four unpaired electrons. Benchmark calculations on such systems are carried out and comparison to other wave-function based{,} multi-reference methods{,} such as CASSCF and DMRG yield very good agreement{,} provided that the same active space is employed. Where experimental values are available{,} RAS-SF is found to substantially underestimate the exchange coupling constants{,} if the minimal active space is chosen. However{,} the correct ground state is always obtained. Not surprisingly{,} inclusion of bridge orbitals into the active space can cause the magnitude of the coupling constants to increase substantially. Importantly{,} the ratio of exchange couplings in related systems is in much better agreement with experiment than the magnitude of the coupling. Nevertheless{,} the results indicate the need for the inclusion of dynamic correlation to obtain better accuracy in minimal active spaces.},
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author = {Bell, Franziska and Zimmerman, Paul M. and Casanova, David and Goldey, Matthew and Head-Gordon, Martin},
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date-added = {2020-12-06 14:32:19 +0100},
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date-modified = {2020-12-06 14:32:25 +0100},
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doi = {10.1039/C2CP43293E},
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issue = {1},
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journal = {Phys. Chem. Chem. Phys.},
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pages = {358-366},
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publisher = {The Royal Society of Chemistry},
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title = {Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips},
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url = {http://dx.doi.org/10.1039/C2CP43293E},
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volume = {15},
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year = {2013},
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Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP43293E}}
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@article{Dutta_2013,
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author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree},
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date-added = {2020-12-06 14:32:03 +0100},
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date-modified = {2020-12-06 14:32:13 +0100},
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doi = {10.1063/1.4821936},
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eprint = {https://doi.org/10.1063/1.4821936},
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journal = {J. Chem. Phys.},
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number = {12},
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pages = {124116},
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title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods},
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url = {https://doi.org/10.1063/1.4821936},
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volume = {139},
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year = {2013},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4821936}}
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@article{Mayhall_2014a,
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author = {Mayhall,Nicholas J. and Head-Gordon,Martin},
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date-added = {2020-12-06 14:31:48 +0100},
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date-modified = {2020-12-06 14:32:46 +0100},
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author = {Shao,Yihan and Head-Gordon,Martin and Krylov,Anna I.},
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title = {The spin--flip approach within time-dependent density functional theory: Theory and applications to diradicals},
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@ -7263,10 +7628,10 @@
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||||||
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||||||
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||||||
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||||||
language = {en},
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|
||||||
month = mar,
|
|
||||||
number = {11},
|
|
||||||
pages = {4807-4818},
|
|
||||||
shorttitle = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory},
|
|
||||||
title = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory: {{Theory}} and Applications to Diradicals},
|
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||||||
volume = {118},
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||||||
year = {2003},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}}
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Reference in New Issue
Block a user