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Note = {In our BOVB wave functions, we use different sets of orbital coefficients, but a single set of basis exponents shared by all orbital sets.}}
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Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}}
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Note = {For $\ell=0$, $R_2(r)$ only diverges as $1/r$ at $r=0$ which is normalizable, i.e. $\int_0^\infty \text{d}r r^2 |R_2(r)|^2 < \infty$. However, even in this case, the expectation value of the Hamiltonian operator is infinite. For $\ell \geq 1$, $R_2(r)$ is not even normalizable.}}
@misc{lifetimes-note2,
Note = {The general solution of the Schr\"odinger equation given in Eqs.~(\ref{solR})-(\ref{solR2}) is valid for $Z\not=0$. For $Z=0$, $R_1(r)$ in Eq.~(\ref{solR1}) becomes identically zero, and should be replaced by a function which has the same expression as $R_2(r)$ with the substitution $\sqrt{-2E} \to -\sqrt{-2E}$. The continuum scattering states are then obtained as a linear combination of these two functions. However, our analysis of complex-energy states remains unchanged. Thus, our procedure for determining the lifetimes is still valid for $Z=0$.}}
@misc{lifetimes-note3,
Note = {Because we do not impose spherical symmetry in our calculations, we do not have exactly degenerate s, p, and d states.}}
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Address = {Cardiff, UK},
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Address = {Birmingham, UK},
Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2},
Year = {2002}}
@misc{Molproshort-PROG-08,
Address = {Cardiff, UK},
Author = {H.-J. Werner and P. J. Knowles and R. Lindh and F. R. Manby and M. {Sch\"{u}tz} and others},
Note = {see www.molpro.net},
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@misc{Molproshort-PROG-10,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {Cardiff, UK, 2010, see \url{http://www.molpro.net}},
Title = {MOLPRO, version 2010.1, a package of ab initio programs}}
@misc{Molproshort-PROG-12,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {Cardiff, UK, 2012, see \url{http://www.molpro.net}},
Title = {MOLPRO, version 2012.1, a package of ab initio programs}}
@misc{Molproshort-PROG-15,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {{Cardiff, UK, 2015, see \url{http://www.molpro.net}}},
Title = {{MOLPRO, version 2015.1, a package of ab initio programs}}}
@misc{Molproweb-PROG-XX,
Note = {\url{http://www.molpro.net}},
Title = {MOLPRO, a package of ab initio programs}}
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Abstract = {Abstract The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation--dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed. },
Author = {Bastien Mussard and J\'anos G. \'Angy\'an},
Doi = {http://dx.doi.org/10.1016/j.comptc.2014.10.039},
Issn = {2210-271X},
Journal = {Computational and Theoretical Chemistry},
Keywords = {Topological analysis},
Note = {Special Issue: Understanding structure and reactivity from topology and beyond},
Number = {0},
Pages = {44 - 52},
Title = {Relationships between charge density response functions, exchange holes and localized orbitals},
Note = {See Supplementary Information for details on the calculation of the sums over spins in Eqs.~(\ref{epsxC}) and (\ref{epsxB}), details on the calculation of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}), and for a Mathematica notebook containing the complete expressions of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}) and of the Pad\'e approximants in Eqs.~(\ref{PadeC}) and~(\ref{PadeB}).}}
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Year = {2012}}
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Author = {{K. A. Peterson, R. A. Kendall and T. H. Dunning Jr.}},
Journal = {J. Chem. Phys.},
Pages = {9790},
Volume = {99},
Year = {1993}}
@article{PetTouUmr-JCP-11,
Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {064104},
Title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss--Slater basis for smooth pseudopotentials},
Volume = {134},
Year = {2011}}
@article{PetTouUmr-JCP-12,
Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {124116},
Title = {{Approaching chemical accuracy with quantum Monte Carlo}},
Volume = {136},
Year = {2012}}
@article{PevHea-JCP-13,
Author = {Roberto Peverati and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {024110},
Title = {Orbital optimized double-hybrid density functionals},
Volume = {139},
Year = {2013}}
@article{PevTru-JPCL-11,
Author = {Roberto Peverati and Donald G. Truhlar},
Journal = {J. Phys. Chem. Lett.},
Pages = {2810},
Volume = {2},
Year = {2011}}
@article{PevTru-JPCL-12,
Author = {Roberto Peverati and Donald G. Truhlar},
Journal = {J. Phys. Chem. Lett.},
Pages = {117},
Volume = {3},
Year = {2012}}
@article{PevTru-PTRSA-14,
Abstract = {Kohn{\textendash}Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange{\textendash}correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.},
Author = {Peverati, Roberto and Truhlar, Donald G.},
Doi = {10.1098/rsta.2012.0476},
Isbn = {1471-2962},
Issn = {1364-503X},
Journal = {Phil. Trans. R. Soc. A},
Note = {preprint at http://arxiv.org/abs/1212.0944},
Number = {2011},
Pages = {20120476},
Publisher = {The Royal Society},
Title = {Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics},
Title = {Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1869493}}
@article{pittner:10275,
Author = {Jiri Pittner and Petr Nachtigall and Petr Carsky and Jozef Masik and Ivan Hubac},
Title = {Assessment of the single-root multireference Brillouin--Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene},
Author = {R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin},
Journal = {Int. J. Quantum. Chem.},
Pages = {84},
Title = {Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory},
Volume = {{91}},
Year = {2003}}
@article{PolSavLeiSto-JCP-02,
Author = {R. Pollet and A. Savin and T. Leininger and H. Stoll},
Journal = {J. Chem. Phys.},
Pages = {1250},
Title = {Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules},
Volume = {{116}},
Year = {2002}}
@phdthesis{Pol-THESIS-01,
Author = {R. Pollet},
School = {Universit\'e Paris 6},
Title = {D\'eveloppement et applications d'une m\'ethode g\'en\'eralisant la th\'eorie de la fonctionnelle de la densit\'e \`a plusieurs d\'eterminants de Slater},
Title = {QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}}
@article{RabBaeNeu-PRB-15,
Author = {E. Rabani and R. Baer and D. Neuhauser},
Journal = {Phys. Rev. B},
Pages = {235302},
Volume = {91},
Year = {2015}}
@article{rabinovitch:1807,
Author = {B. S. Rabinovitch and John E. Douglas and F. S. Looney},
Journal = {The Journal of Chemical Physics},
Number = {11},
Pages = {1807-1808},
Publisher = {AIP},
Title = {The Thermal Trans-Cis Isomerization of Dideuteroethylene},
Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}}
@incollection{RebTouSav-INC-13,
Author = {E. Rebolini and J. Toulouse and A. Savin},
Booktitle = {Electronic Structure and Reactivity},
Editor = {S. K. Ghosh and P. K. Chattaraj},
Note = {preprint at http://arxiv.org/abs/1304.1314},
Pages = {367-390},
Publisher = {CRC Press},
Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1},
Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule},
Year = {2013}}
@misc{RebTouSav-JJJ-XX-note,
Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}}
@article{RebTouTeaHelSav-JCP-14,
Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin},
Doi = {http://dx.doi.org/10.1063/1.4890652},
Journal = {Journal of Chemical Physics},
Pages = {044123},
Title = {Excitation energies along a range-separated adiabatic connection},
Author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jurgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler},
Journal = {New J. Phys.},
Pages = {053020},
Volume = {14},
Year = {2012}}
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Affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany},
Author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias},
Author = {M. W. Schmidt and K. K. Baldridge and J. A. Boatz and S. T. Elbert and M. S. Gordon and J. H. Jensen and S. Koseki and N. Matsunaga and K. A. Nguyen and S. J. Su and T. L. Windus and M. Dupuis and J. A. Montgomery},
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Volume = {{14}},
Year = {1993}}
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Journal = {J. Chem. Phys.},
Pages = {5836},
Volume = {121},
Year = {2004}}
@article{SchDidElsSunGurChaLiWin-JCIM-07,
Author = {K. L. Schuchardt and B. T. Didier and T. Elsethagen and L. Sun and V. Gurumoorthi and J. Chase and J. Li and T. L. Windus},
Journal = {J. Chem. Inf. Model.},
Pages = {1045},
Volume = {47},
Year = {2007}}
@article{SchFah-JCP-02,
Author = {Friedemann Schautz and Stephen Fahy},
Journal = {J. Chem. Phys.},
Pages = {3533},
Volume = {116},
Year = {2002}}
@article{SchFil-JCP-04,
Author = {F. Schautz and C. Filippi},
Journal = {J. Chem. Phys.},
Pages = {10931},
Title = {{Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene}},
Volume = {120},
Year = {2004}}
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Author = {M. W. Schmidt and M. S. Gordon},
Journal = {Annu. Rev. Phys. Chem.},
Pages = {233},
Title = {{The construction and interpretation of MCSCF wavefunctions}},
Volume = {49},
Year = {1998}}
@article{SchGriBae-JCP-99,
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Journal = {J. Chem. Phys.},
Pages = {4056},
Volume = {{111}},
Year = {1999}}
@article{SchGriBae-TCA-98,
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Journal = {Theor. Chem. Acc.},
Pages = {329},
Volume = {99},
Year = {1998}}
@article{SchGriGisBae-JCP-00,
Author = {{P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {1344},
Volume = {112},
Year = {2000}}
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Author = {T. Schwabe and S. Grimme},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4398},
Title = {Towards chemical accuracy for thermodynamics of large molecules:new hybrid density functionals including non-local correlation effects},
Volume = {8},
Year = {2006}}
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Author = {T. Schwabe and S. Grimme},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3397},
Volume = {9},
Year = {2007}}
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Author = {M. Sch\"utz and G. Hetzer and H.-J. Werner},
Journal = {J. Chem. Phys.},
Pages = {5691},
Volume = {111},
Year = {1999}}
@incollection{Sch-INC-63,
Address = {New York and London},
Author = {C. Schwartz},
Booktitle = {Methods in Computational Physics, Vol. 2},
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Pages = {241-266},
Publisher = {Academic Press},
Year = {1963}}
@incollection{Sch-INC-87,
Address = {Berlin Heidelberg},
Author = {K. E. Schmidt},
Booktitle = {Models and Methods in Few-Body Physics, Lecture Notes in Physics Vol. 273},
Editor = {L. S. Ferreira and A. C. Fonseca and L. Streit},
Pages = {363-407},
Publisher = {Springer},
Title = {{Variational and Green's function Monte Carlo calculations of few-body systems}},
Year = {1987}}
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Author = {R. Schnabel and M. Kock},
Journal = {Phys. Rev. A},
Pages = {062506},
Volume = {61},
Year = {2000}}
@article{Sch-PR-62,
Author = {C. Schwartz},
Journal = {Phys. Rev.},
Pages = {1015},
Volume = {126},
Year = {1962}}
@article{Sch-PRA-82,
Author = {J. Schirmer},
Journal = {Phys. Rev. A},
Pages = {2395},
Volume = {26},
Year = {1982}}
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Author = {Arno Schindlmayr},
Journal = {Phys. Rev. B},
Pages = {3528},
Volume = {{56}},
Year = {1997}}
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Author = {H. F. Schaefer},
Journal = {Science},
Pages = {1100},
Volume = {231},
Year = {1986}}
@article{SchZhaTru-JPCA-05,
Author = {N. E. Schultz and Y. Zhao and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
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Volume = {109},
Year = {2005}}
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Author = {G. E. Scuseria and P. Y. Ayala},
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Pages = {8330},
Title = {{Linear scaling coupled cluster and perturbation theories in the atomic orbital basis}},
Volume = {111},
Year = {1999}}
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Journal = {J. Chem. Phys.},
Pages = {231101},
Volume = {129},
Year = {2008}}
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Author = {M. Seidl and P. Gori-Giorgi and A. Savin},
Journal = {Phys. Rev. A},
Pages = {042511},
Volume = {75},
Year = {2007}}
@article{SeiGorVogMajLev-PRB-96,
Author = {A. Seidl and A. G\"orling and P. Vogl and J. A. Majewski and M. Levy},
Journal = {Phys. Rev. B},
Pages = {3764},
Volume = {53},
Year = {1996}}
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Journal = {Phys. Rev. A},
Pages = {012502},
Volume = {62},
Year = {2000}}
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Journal = {Phys. Rev. Lett.},
Pages = {5070},
Volume = {84},
Year = {2000}}
@article{SeiPerLev-PRA-99,
Author = {M. Seidl and J. P. Perdew and M. Levy},
Journal = {Phys. Rev. A},
Pages = {51},
Volume = {59},
Year = {1999}}
@article{SekMaeKamHir-JCP-07,
Author = {H. Sekino and Y. Maeda and M. Kamiya and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {014107},
Volume = {126},
Year = {2007}}
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Journal = {Mol. Phys.},
Pages = {2183},
Volume = {103},
Year = {2005}}
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Author = {B. Senjean and E. D. Hedeg{\aa}rd and Md. M. Alam and S. Knecht and E. Fromager},
Journal = {Mol. Phys.},
Pages = {968},
Volume = {114},
Year = {2016}}
@article{SenKneJenFro-PRA-15,
Author = {B. Senjean and S. Knecht and H. J. Aa. Jensen and E. Fromager},
Journal = {Phys. Rev. A},
Pages = {012518},
Volume = {92},
Year = {2015}}
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Author = {S. Sharma and J. K. Dewhurst and N. N. Lathiotakis and E. K. U. Gross},
Journal = {Phys. Rev. B},
Pages = {201103(R)},
Title = {Reduced density matrix functional for many-electron systems},
Volume = {78},
Year = {2008}}
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Author = {W. Wu and J. Gu and J. Song and S. Shaik and P. C. Hiberty},
Journal = {Angew. Chem. Int. Ed.},
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Volume = {48},
Year = {2009}}
@book{ShaHib-BOOK-08,
Author = {S. Shaik and P. C. Hiberty},
Publisher = {John Wiley \& Sons, Inc},
Title = {A Chemist's Guide to Valence Bond Theory},
Year = {2008}}
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Author = {S. Shaik and D. Danovich and B. Silvi and D. L. Lauvergnat and P. C. Hiberty},
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Volume = {11},
Year = {2005}}
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@incollection{Sha-INC-71,
Address = {New York},
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Editor = {P. Marcus and J. F. Janak and A. R. Williams},
Publisher = {Plenum},
Year = {1971}}
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Author = {L. J. Sham},
Journal = {Phys. Rev. A},
Pages = {969},
Volume = {1},
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Pages = {044104},
Title = {A multiconfigurational hybrid density-functional theory},
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Year = {2012}}
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Title = {Double-hybrid density-functional theory applied to molecular crystals},
Volume = {141},
Year = {2014}}
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Author = {K. Sharkas and J. Toulouse and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {064113},
Title = {Double-hybrid density-functional theory made rigorous},
Volume = {134},
Year = {2011}}
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Author = {Shepherd, James J. and Booth, George and Grueneis, Andreas and Alavi, Ali},
Journal = {{Phys. Rev. B}},
Number = {{8}},
Title = {{Full configuration interaction perspective on the homogeneous electron gas}},
Volume = {{85}},
Year = {{2012}}}
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Pages = {133002},
Volume = {112},
Year = {2014}}
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Author = {C. D. Sherrill and M. L. Leininger and T. J. Van Huis and H. F. Schaefer},
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Pages = {164105},
Volume = {138},
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Pages = {15404},
Volume = {47},
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@misc{Shi-UNP-XX,
Note = {We used the code of E. Shirley to generate norm-conserving Hartree-Fock pseudopotential according to the construction of D. Vanderbilt, Phys. Rev. B {\bf 32}, 8412 (1985).}}
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Pages = {3198},
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Pages = {094105},
Volume = {145},
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Volume = {184},
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Pages = {4694},
Volume = {117},
Year = {2002}}
@article{SmiDelBukGraFab-JCC-16,
Author = {{S. \'Smiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano}},
Journal = {J. Comput. Chem.},
Pages = {2081},
Title = {Accurate Kohn--Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods},
Volume = {37},
Year = {2016}}
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Author = {S. \'Smiga and O. Franck and B. Mussard and A. Buksztel and I. Grabowski and E. Luppi and J. Toulouse},
Doi = {http://dx.doi.org/10.1063/1.4964319},
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Pages = {144102},
Title = {Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method},
Author = {Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.},
Doi = {http://dx.doi.org/10.1063/1.4961095},
Journal = {J. Chem. Phys.},
Pages = {124105},
Title = {Blind test of density-functional-based methods on intermolecular interaction energies},
Title = {Long-range--short-range separation of the electron-electron interaction in density-functional theory},
Volume = {70},
Year = {2004}}
@misc{TouGerJanSavAng-JJJ-XX-note,
Note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.}}
@article{TouGerJanSavAng-PRL-09,
Author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an},
Journal = {Phys. Rev. Lett.},
Pages = {096404},
Title = {Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation},
Title = {{Optimization of quantum Monte Carlo wave functions by energy minimization}},
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@article{TouUmr-JCP-08,
Author = {J. Toulouse and C. J. Umrigar},
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Pages = {174101},
Title = {{Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules}},
Volume = {128},
Year = {2008}}
@misc{TouUmr-JJJ-XX,
Author = {J. Toulouse and C. J. Umrigar},
Note = {unpublished}}
@misc{TouZhuAngSav-JJJ-XX-note2,
Note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.}}
@misc{TouZhuAngSav-JJJ-XX-note3,
Note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.}}
@misc{TouZhuAngSav-JJJ-XX-note,
Note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.}}
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Author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin},
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Pages = {032502},
Title = {Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications},
Volume = {82},
Year = {2010}}
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Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {084119},
Title = {Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions},
Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan},
Note = {unpublished}}
@misc{TouZhuSavJanAng-JJJ-XX-note,
Note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.}}
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Abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.},
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Publisher = {American Institute of Physics},
Title = {{Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation.}},
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Pages = {244108},
Title = {Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions},
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Author = {W. Zhu and J. Toulouse and A. Savin and J. G. \'Angy\'an},
Note = {unpublished}}
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Title = {{Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes}},
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@article{FerGinTou-JCP-18,
Author = {Fert{\'e},Anthony and Giner,Emmanuel and Toulouse,Julien},
Journal = {Journal of Chemical Theory and Computation},
Note = {PMID: 30347156},
Number = {12},
Pages = {6240-6252},
Title = {Interplay between Electronic Correlation and Metal--Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes},
Abstract = {Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations.},
Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson},
Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2018-11-29 14:22:40 +0100},
Date-Modified = {2018-11-29 14:22:40 +0100},
Doi = {10.1021/ct5004252},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Dec},
Number = {12},
Pages = {5286--5296},
Publisher = {American Chemical Society (ACS)},
Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl$_2$ Molecule},
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
Date-Added = {2018-11-29 14:22:53 +0100},
Date-Modified = {2018-11-29 14:22:53 +0100},
Doi = {10.1063/1.4905528},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {4},
Pages = {044115},
Publisher = {AIP Publishing},
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F$_2$ using selected configuration interaction trial wavefunctions},
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
Date-Added = {2018-12-01 13:44:38 +0100},
Date-Modified = {2018-12-01 13:44:38 +0100},
Doi = {10.1063/1.4948308},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = apr,
Number = {16},
Pages = {161106},
Shorttitle = {Communication},
Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
Author = {Gomez,John A. and Henderson,Thomas M. and Scuseria,Gustavo E.},
Doi = {10.1063/1.5085314},
Eprint = {https://doi.org/10.1063/1.5085314},
Journal = {The Journal of Chemical Physics},
Number = {14},
Pages = {144108},
Title = {Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations},
Author = {Gritsenko, Oleg V. and van Meer, Robert and Pernal, Katarzyna},
Doi = {10.1103/PhysRevA.98.062510},
Issue = {6},
Journal = {Phys. Rev. A},
Month = {Dec},
Numpages = {8},
Pages = {062510},
Publisher = {American Physical Society},
Title = {Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement functions of the on-top pair density},
Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
Date-Added = {2019-04-07 13:54:16 +0200},
Date-Modified = {2019-06-12 14:59:52 +0200},
Doi = {10.1021/acs.jctc.9b00176},
Journal = {J. Chem. Theory Comput.},
Pages = {3591},
Title = {Quantum Package 2.0: A Open-Source Determinant-Driven Suite Of Programs},
Author = {Motta, Mario and Ceperley, David M. and Chan, Garnet Kin-Lic and Gomez, John A. and Gull, Emanuel and Guo, Sheng and Jim\'enez-Hoyos, Carlos A. and Lan, Tran Nguyen and Li, Jia and Ma, Fengjie and Millis, Andrew J. and Prokof'ev, Nikolay V. and Ray, Ushnish and Scuseria, Gustavo E. and Sorella, Sandro and Stoudenmire, Edwin M. and Sun, Qiming and Tupitsyn, Igor S. and White, Steven R. and Zgid, Dominika and Zhang, Shiwei},
Collaboration = {Simons Collaboration on the Many-Electron Problem},
Doi = {10.1103/PhysRevX.7.031059},
Issue = {3},
Journal = {Phys. Rev. X},
Month = {Sep},
Numpages = {28},
Pages = {031059},
Publisher = {American Physical Society},
Title = {Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods},
Abstract = {We propose a simple F12 geminal correction in multi-reference perturbation theory. An explicitly correlated term is introduced in the external excitations of the first order wave function in an internally contracted manner. By the use of the s- and p-wave cusp conditions, the F12 correction is expressed as the expectation value of a two-body effective operator, which reduces to the MP2-F12/A∗(SP) energy in the single reference limit. The performance of the F12 multi-reference perturbation method is demonstrated for C, CH2, O2, and SiC3.},
Abstract = {This Letter reports development and implementation of the explicitly correlated multireference Brillouin Wigner (MR BW-CC) coupled cluster method with Slater type geminals. The performance of the new approach is tested on the H4 model system and the dissociation curve of the fluorine molecule. Like in single reference methods, results show a dramatically improved convergence of total energies towards complete basis set limit as compared to a conventional MR BW-CC approach. In comparison with previously reported calculations with a linear correlation factor, there is a better performance for calculations in smaller basis sets.},
Author = {Stanislav Ked{\v z}uch and Ond{\v r}ej Demel and Ji{\v r}{\'\i} Pittner and Seiichiro Ten-no and Jozef Noga},
Doi = {https://doi.org/10.1016/j.cplett.2011.06.023},
Issn = {0009-2614},
Journal = {Chemical Physics Letters},
Number = {4},
Pages = {418 - 423},
Title = {Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations},
Title = {Explicitly correlated multireference configuration interaction: MRCI-F12},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3528720}}
@article{DemStanMatTenPitNog-PCCP-12,
Abstract = {This paper reports development of the explicitly correlated variant of Mukherjee{'}s state specific multireference coupled cluster method (MkCC-F12). The current implementation is restricted to conventional single and double excitations and to pseudo-double excitations related to the Slater Type Geminal (STG) correlation factor using the SP ansatz. The performance of the MkCCSD-F12 was tested on calculations of singlet methylene{,} dissociation curve of the fluorine molecule{,} and the BeH2 insertion pathway. As expected{,} the results of the newly developed method reconfirm the significantly faster convergence with respect to the basis set limit compared to the traditional expansion in Slater determinants. Results prove that treating the correlation factor separately for each reference is appropriate.},
Author = {Demel, Ond{\v r}ej and Ked{\v z}uch, Stanislav and {\v S}va{\v n}a, Matej and Ten-no, Seiichiro and Pittner, Ji{\v r}{\'\i} and Noga, Jozef},
Doi = {10.1039/C2CP23198K},
Issue = {14},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4753-4762},
Publisher = {The Royal Society of Chemistry},
Title = {An explicitly correlated Mukherjee{'}s state specific coupled cluster method: development and pilot applications},
Abstract = {We present a universally applicable explicit electron correlation (F12) correction and apply it to Mukherjee's multi-reference perturbation theory (Mk-MRPT2). Two different F12 corrections are proposed: one is a universal F12 correction which is added to the conventional orbital correction, which is referred to as Mk-MRPT2+F12. In the second type of F12 correction the individual F12 contributions are added to each matrix element of the effective Hamiltonian. Subsequent diagonalization yields the Mk-MRPT2-F12 correction. Thereby, we achieve for both F12 corrections the accuracy of a quadruple-ζ basis set calculation when a triple-ζ basis set is employed and the F12 correction is added. Both F12 corrections reduce to MP2-F12/1A (fixed) in the single-reference limit.},
Author = {Robin Haunschild and Shuneng Mao and Debashis Mukherjee and Wim Klopper},