diff --git a/Manuscript/sfBSE.bib b/Manuscript/sfBSE.bib index 458922e..aa1a1a2 100644 --- a/Manuscript/sfBSE.bib +++ b/Manuscript/sfBSE.bib @@ -1,13 +1,378 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-12-05 20:58:00 +0100 +%% Created for Pierre-Francois Loos at 2020-12-06 14:37:50 +0100 %% Saved with string encoding Unicode (UTF-8) +@article{Levchenko_2004, + author = {Levchenko,Sergey V. and Krylov,Anna I.}, + date-added = {2020-12-06 14:37:40 +0100}, + date-modified = {2020-12-06 14:37:50 +0100}, + doi = {10.1063/1.1630018}, + eprint = {https://doi.org/10.1063/1.1630018}, + journal = {J. Chem. Phys.}, + number = {1}, + pages = {175-185}, + title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene}, + url = {https://doi.org/10.1063/1.1630018}, + volume = {120}, + year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1630018}} + +@article{Krylov_2001a, + 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.}, + author = {Anna I. Krylov}, + date-added = {2020-12-06 14:37:09 +0100}, + date-modified = {2020-12-06 14:37:29 +0100}, + doi = {https://doi.org/10.1016/S0009-2614(01)00287-1}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {4}, + pages = {375 - 384}, + title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model}, + url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + volume = {338}, + year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}} + +@article{Krylov_2001b, + 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.}, + author = {Anna I. Krylov}, + date-added = {2020-12-06 14:36:46 +0100}, + date-modified = {2020-12-06 14:37:01 +0100}, + doi = {https://doi.org/10.1016/S0009-2614(01)00287-1}, + issn = {0009-2614}, + journal = {Chem. Phys. Lett.}, + number = {4}, + pages = {375 - 384}, + title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model}, + url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + volume = {338}, + year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}} + +@article{Krylov_2002, + author = {Krylov,Anna I. and Sherrill,C. David}, + date-added = {2020-12-06 14:36:32 +0100}, + date-modified = {2020-12-06 14:36:39 +0100}, + doi = {10.1063/1.1445116}, + eprint = {https://doi.org/10.1063/1.1445116}, + journal = {J. Chem. Phys.}, + number = {8}, + pages = {3194-3203}, + title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals}, + url = {https://doi.org/10.1063/1.1445116}, + volume = {116}, + year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1445116}} + +@article{Sears_2003, + author = {Sears,John S. and Sherrill,C. David and Krylov,Anna I.}, + date-added = {2020-12-06 14:35:55 +0100}, + date-modified = {2020-12-06 14:36:03 +0100}, + doi = {10.1063/1.1568735}, + eprint = {https://doi.org/10.1063/1.1568735}, + journal = {J. Chem. Phys.}, + number = {20}, + pages = {9084-9094}, + title = {A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?}, + url = {https://doi.org/10.1063/1.1568735}, + volume = {118}, + year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1568735}} + +@article{Slipchenko_2002, + author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, + date-added = {2020-12-06 14:35:38 +0100}, + date-modified = {2020-12-06 14:35:48 +0100}, + doi = {10.1063/1.1498819}, + eprint = {https://doi.org/10.1063/1.1498819}, + journal = {J. Chem. Phys.}, + number = {10}, + pages = {4694-4708}, + title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study}, + url = {https://doi.org/10.1063/1.1498819}, + volume = {117}, + year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1498819}} + +@article{Slipchenko_2003, + author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, + date-added = {2020-12-06 14:34:59 +0100}, + date-modified = {2020-12-06 14:35:07 +0100}, + doi = {10.1063/1.1561052}, + eprint = {https://doi.org/10.1063/1.1561052}, + journal = {J. Chem. Phys.}, + number = {15}, + pages = {6874-6883}, + title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies}, + url = {https://doi.org/10.1063/1.1561052}, + volume = {118}, + year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1561052}} + +@article{Sherrill_1998, + author = {Sherrill,C. David and Krylov,Anna I. and Byrd,Edward F. C. and Head-Gordon,Martin}, + date-added = {2020-12-06 14:34:43 +0100}, + date-modified = {2020-12-06 14:34:52 +0100}, + doi = {10.1063/1.477023}, + eprint = {https://doi.org/10.1063/1.477023}, + journal = {J. Chem. Phys.}, + number = {11}, + pages = {4171-4181}, + title = {Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+}, + url = {https://doi.org/10.1063/1.477023}, + volume = {109}, + year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.477023}} + +@article{Krylov_2000, + author = {Krylov,Anna I. and Sherrill,C. David and Head-Gordon,Martin}, + date-added = {2020-12-06 14:34:27 +0100}, + date-modified = {2020-12-06 14:34:33 +0100}, + doi = {10.1063/1.1311292}, + eprint = {https://doi.org/10.1063/1.1311292}, + journal = {The Journal of Chemical Physics}, + number = {16}, + pages = {6509-6527}, + title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models}, + url = {https://doi.org/10.1063/1.1311292}, + volume = {113}, + year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1311292}} + +@article{Casanova_2008, + author = {Casanova,David and Head-Gordon,Martin}, + date-added = {2020-12-06 14:34:10 +0100}, + date-modified = {2020-12-06 14:34:19 +0100}, + doi = {10.1063/1.2965131}, + eprint = {https://doi.org/10.1063/1.2965131}, + journal = {J. Chem. Phys.}, + number = {6}, + pages = {064104}, + title = {The spin-flip extended single excitation configuration interaction method}, + url = {https://doi.org/10.1063/1.2965131}, + volume = {129}, + year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2965131}} + +@article{Casanova_2009b, + 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.}, + author = {Casanova, David and Head-Gordon, Martin}, + date-added = {2020-12-06 14:33:51 +0100}, + date-modified = {2020-12-06 14:34:00 +0100}, + doi = {10.1039/B911513G}, + issue = {42}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {9779-9790}, + publisher = {The Royal Society of Chemistry}, + title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples}, + url = {http://dx.doi.org/10.1039/B911513G}, + volume = {11}, + year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B911513G}} + +@article{Casanova_2009a, + author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin}, + date-added = {2020-12-06 14:33:13 +0100}, + date-modified = {2020-12-06 14:34:04 +0100}, + doi = {10.1063/1.3066652}, + eprint = {https://doi.org/10.1063/1.3066652}, + journal = {J. Chem. Phys.}, + number = {4}, + pages = {044103}, + title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples}, + url = {https://doi.org/10.1063/1.3066652}, + volume = {130}, + year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3066652}} + +@article{Mayhall_2014c, + 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.}, + author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin}, + date-added = {2020-12-06 14:32:58 +0100}, + date-modified = {2020-12-06 14:33:04 +0100}, + doi = {10.1039/C4CP02818J}, + issue = {41}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {22694-22705}, + publisher = {The Royal Society of Chemistry}, + title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules}, + url = {http://dx.doi.org/10.1039/C4CP02818J}, + volume = {16}, + year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02818J}} + +@article{Mayhall_2014b, + author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin}, + date-added = {2020-12-06 14:32:34 +0100}, + date-modified = {2020-12-06 14:32:50 +0100}, + doi = {10.1021/ct400898p}, + eprint = {https://doi.org/10.1021/ct400898p}, + journal = {J. Chem. Phys.}, + note = {PMID: 26580035}, + number = {2}, + pages = {589-599}, + title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations}, + url = {https://doi.org/10.1021/ct400898p}, + volume = {10}, + year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400898p}} + +@article{Bell_2013, + 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.}, + author = {Bell, Franziska and Zimmerman, Paul M. and Casanova, David and Goldey, Matthew and Head-Gordon, Martin}, + date-added = {2020-12-06 14:32:19 +0100}, + date-modified = {2020-12-06 14:32:25 +0100}, + doi = {10.1039/C2CP43293E}, + issue = {1}, + journal = {Phys. Chem. Chem. Phys.}, + pages = {358-366}, + publisher = {The Royal Society of Chemistry}, + title = {Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips}, + url = {http://dx.doi.org/10.1039/C2CP43293E}, + volume = {15}, + year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP43293E}} + +@article{Dutta_2013, + author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree}, + date-added = {2020-12-06 14:32:03 +0100}, + date-modified = {2020-12-06 14:32:13 +0100}, + doi = {10.1063/1.4821936}, + eprint = {https://doi.org/10.1063/1.4821936}, + journal = {J. Chem. Phys.}, + number = {12}, + pages = {124116}, + title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods}, + url = {https://doi.org/10.1063/1.4821936}, + volume = {139}, + year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4821936}} + +@article{Mayhall_2014a, + author = {Mayhall,Nicholas J. and Head-Gordon,Martin}, + date-added = {2020-12-06 14:31:48 +0100}, + date-modified = {2020-12-06 14:32:46 +0100}, + doi = {10.1063/1.4889918}, + eprint = {https://doi.org/10.1063/1.4889918}, + journal = {J. Chem. Phys.}, + number = {4}, + pages = {044112}, + title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation}, + url = {https://doi.org/10.1063/1.4889918}, + volume = {141}, + year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4889918}} + +@article{Shao_2003, + author = {Shao,Yihan and Head-Gordon,Martin and Krylov,Anna I.}, + date-added = {2020-12-06 14:31:30 +0100}, + date-modified = {2020-12-06 14:31:36 +0100}, + doi = {10.1063/1.1545679}, + eprint = {https://doi.org/10.1063/1.1545679}, + journal = {The Journal of Chemical Physics}, + number = {11}, + pages = {4807-4818}, + title = {The spin--flip approach within time-dependent density functional theory: Theory and applications to diradicals}, + url = {https://doi.org/10.1063/1.1545679}, + volume = {118}, + year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}} + +@article{Bernard_2012, + author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.}, + date-added = {2020-12-06 14:31:11 +0100}, + date-modified = {2020-12-06 14:31:21 +0100}, + doi = {10.1063/1.4714499}, + eprint = {https://doi.org/10.1063/1.4714499}, + journal = {J. Chem. Phys.}, + number = {20}, + pages = {204103}, + title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks}, + url = {https://doi.org/10.1063/1.4714499}, + volume = {136}, + year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4714499}} + +@article{Orms_2018, + author = {Orms, Natalie and Rehn, Dirk R. and Dreuw, Andreas and Krylov, Anna I.}, + date-added = {2020-12-06 14:30:50 +0100}, + date-modified = {2020-12-06 14:31:05 +0100}, + doi = {10.1021/acs.jctc.7b01012}, + eprint = {https://doi.org/10.1021/acs.jctc.7b01012}, + journal = {J. Chem. Theory Comput.}, + note = {PMID: 29268010}, + number = {2}, + pages = {638-648}, + title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach}, + url = {https://doi.org/10.1021/acs.jctc.7b01012}, + volume = {14}, + year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}} + +@article{Manohar_2009, + author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.}, + date-added = {2020-12-06 14:30:03 +0100}, + date-modified = {2020-12-06 14:30:08 +0100}, + doi = {10.1021/jp810522e}, + eprint = {https://doi.org/10.1021/jp810522e}, + journal = {The Journal of Physical Chemistry A}, + note = {PMID: 19236028}, + number = {11}, + pages = {2591-2599}, + title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene}, + url = {https://doi.org/10.1021/jp810522e}, + volume = {113}, + year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp810522e}} + +@article{Krylov_2005, + author = {Krylov, Anna I.}, + date-added = {2020-12-06 14:29:35 +0100}, + date-modified = {2020-12-06 14:29:43 +0100}, + doi = {10.1021/jp0528212}, + eprint = {https://doi.org/10.1021/jp0528212}, + journal = {The Journal of Physical Chemistry A}, + note = {PMID: 16863112}, + number = {47}, + pages = {10638-10645}, + title = {Triradicals}, + url = {https://doi.org/10.1021/jp0528212}, + volume = {109}, + year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0528212}} + +@article{Shibuya_1970, + author = {Shibuya, Tai-Ichi and McKoy, Vincent}, + date-added = {2020-12-06 14:18:35 +0100}, + date-modified = {2020-12-06 14:18:46 +0100}, + doi = {10.1103/PhysRevA.2.2208}, + journal = {Phys. Rev. A}, + pages = {2208--2218}, + title = {Higher Random-Phase Approximation as an Approximation to the Equations of Motion}, + volume = {2}, + year = {1970}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.2.2208}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.2.2208}} + +@article{Bethe_1931, + author = {H. Bethe}, + date-added = {2020-12-06 14:16:51 +0100}, + date-modified = {2020-12-06 14:17:36 +0100}, + doi = {10.1007/BF01341708}, + journal = {Z. Physik}, + pages = {205--226}, + title = {Zur Theorie der Metalle}, + volume = {71}, + year = {1931}} + @article{Adamo_2013, author = {Adamo, C. and Jacquemin, D.}, date-added = {2020-12-05 20:57:59 +0100}, @@ -7263,10 +7628,10 @@ Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143}, Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.075143}} -@article{Krylov_2001, +@article{Krylov_2001c, author = {Krylov, Anna I.}, date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, + date-modified = {2020-12-06 14:37:24 +0100}, doi = {10.1016/S0009-2614(01)01316-1}, issn = {00092614}, journal = {Chem. Phys. Lett.}, @@ -10371,23 +10736,6 @@ year = {2007}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.76.063405}} -@article{Shao_2003, - author = {Shao, Yihan and {Head-Gordon}, Martin and Krylov, Anna I.}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1063/1.1545679}, - issn = {0021-9606, 1089-7690}, - journal = {J. Chem. Phys.}, - language = {en}, - 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}, - volume = {118}, - year = {2003}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}} - @article{Sharma_2015b, author = {Sharma, Sandeep}, date-added = {2020-01-01 21:36:51 +0100},