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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-09-19 14:59:09 +0200
%% Saved with string encoding Unicode (UTF-8)
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Date-Added = {2019-09-19 14:56:02 +0200},
Date-Modified = {2019-09-19 14:59:06 +0200},
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Date-Added = {2019-07-01 13:58:30 +0200},
Date-Modified = {2019-07-01 13:59:12 +0200},
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Date-Added = {2019-07-01 13:57:45 +0200},
Date-Modified = {2019-07-01 14:00:29 +0200},
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Title = {Chemically accurate 0-0 energies with not-so-accurate excited state geometries},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}
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Date-Added = {2019-07-01 09:23:27 +0200},
Date-Modified = {2019-08-01 12:06:46 +0200},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4935374}}
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Date-Added = {2019-05-28 22:50:09 +0200},
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Author = {C. W. Bauschlicher and P. R. Taylor},
Date-Added = {2019-05-28 22:46:11 +0200},
Date-Modified = {2019-08-01 12:14:48 +0200},
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Volume = {85},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1063/1.451431}}
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Author = {{H. F. Schaeffer III}},
Date-Added = {2019-05-28 22:42:40 +0200},
Date-Modified = {2019-08-01 12:14:24 +0200},
Doi = {10.1126/science.231.4742.1100},
Journal = {Science},
Pages = {1100-1107},
Title = {Methylene: A paradigm for computational quantum chemistry},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1126/science.231.4742.1100}}
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Date-Added = {2019-05-28 13:34:13 +0200},
Date-Modified = {2019-05-28 13:35:03 +0200},
Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3},
Issn = {0166-1280},
Journal = {J. Mol. Struct. (THEOCHEM)},
Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects},
Pages = {157--168},
Title = {Ammonia: The Prototypical Lone Pair Molecule},
Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773},
Volume = {400},
Year = {1997},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773},
Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}}
@article{SchGoe-JCTC-17,
Author = {Schwabe, Tobias and Goerigk, Lars},
Date-Added = {2019-05-28 13:33:10 +0200},
Date-Modified = {2019-08-01 12:07:31 +0200},
Doi = {10.1021/acs.jctc.7b00386},
Journal = {J. Chem. Theory Comput.},
Number = {9},
Pages = {4307--4323},
Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}}
@article{RubSerMer-JCP-08,
Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n},
Date-Added = {2019-05-28 12:21:04 +0200},
Date-Modified = {2019-08-01 12:08:44 +0200},
Doi = {10.1063/1.2837827},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104305},
Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}}
@article{LiPal-JCP-11,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2019-05-28 12:20:10 +0200},
Date-Modified = {2019-08-01 12:09:03 +0200},
Doi = {10.1063/1.3595513},
Journal = {J. Chem. Phys.},
Number = {21},
Pages = {214118},
Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}}
@article{CaiTozRei-JCP-00,
Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
Date-Added = {2019-05-28 12:19:14 +0200},
Date-Modified = {2019-08-01 12:08:23 +0200},
Doi = {10.1063/1.1312826},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7084--7096},
Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}
@article{PurZhaKra-JCP-09,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2019-05-28 12:00:39 +0200},
Date-Modified = {2019-05-28 12:00:56 +0200},
Doi = {10.1063/1.3077920},
File = {/Users/loos/Zotero/storage/JDM6C32K/Purwanto et al. - 2009 - Excited state calculations using phaseless auxilia.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {9},
Pages = {094107},
Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}},
Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}}
@article{Var-JCP-08,
Author = {Varandas, A. J. C.},
Date-Added = {2019-05-28 11:58:55 +0200},
Date-Modified = {2019-05-28 11:59:09 +0200},
Doi = {10.1063/1.3036115},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {234103},
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
@article{VarRoc-PTRSMPES-18,
Author = {Varandas, A. J. C. and Rocha, C. M. R.},
Date-Added = {2019-05-28 11:58:55 +0200},
Date-Modified = {2019-05-28 11:59:35 +0200},
Doi = {10.1098/rsta.2017.0145},
File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) c.pdf},
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Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.},
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Month = mar,
Number = {2115},
Pages = {20170145},
Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)},
Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status},
Volume = {376},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}}
@article{SokCha-JCP-16,
Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
Date-Added = {2019-05-28 11:57:29 +0200},
Date-Modified = {2019-05-28 11:58:02 +0200},
Doi = {10.1063/1.4941606},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory},
Volume = {144},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}}
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Author = {Sharma, Sandeep},
Date-Added = {2019-05-28 11:56:29 +0200},
Date-Modified = {2019-05-28 11:56:44 +0200},
Doi = {10.1063/1.4905237},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
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Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer},
Volume = {142},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}}
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Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2019-05-28 11:54:44 +0200},
Date-Modified = {2019-05-28 11:55:26 +0200},
Doi = {10.1063/1.1804498},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {9211-9219},
Shorttitle = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma$g}}+, {{B 1$\Delta$g}}, and {{B}}${'}$ {{1$\Sigma$g}}+ States of {{C2}}},
Title = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma_g^+$}}, {{B 1$\Delta_g$}}, and {{B}}${'}$ {{1$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Challenge for Approximate Methods},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1804498}}
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Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2019-05-28 11:54:44 +0200},
Date-Modified = {2019-05-28 11:55:38 +0200},
Doi = {10.1016/j.cplett.2005.06.107},
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Number = {1-3},
Pages = {121--124},
Publisher = {Elsevier BV},
Title = {Important configurations in configuration interaction and coupled-cluster wave functions},
Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107},
Volume = {412},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}}
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Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2019-05-28 11:53:10 +0200},
Date-Modified = {2019-05-28 11:53:28 +0200},
Doi = {10.1080/00268976.2012.689872},
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Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
Volume = {110},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}}
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Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:24 +0200},
Doi = {10.1063/1.2889385},
Journal = {J. Chem. Phys.},
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Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
Volume = 128,
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2889385}}
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Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:05 +0200},
Doi = {10.1080/00268970903549047},
Journal = {Mol. Phys.},
Pages = {453--465},
Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2},
Volume = 108,
Year = 2010,
Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}}
@article{SilSchSauThi-JCP-10,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:45 +0200},
Doi = {10.1063/1.3499598},
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Pages = {174318},
Title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results},
Volume = 133,
Year = 2010,
Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}}
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Author = {C. Angeli},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:39:34 +0200},
Doi = {10.1002/jcc.21155},
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Pages = {1319--1333},
Title = {On the Nature of the $\pi \rightarrow \pi^*$ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21155}}
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Author = {Angeli, Celestino},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:38:19 +0200},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {2436-2447},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
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Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:39:00 +0200},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
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Author = {{Serrano-Andr\'es}, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
Date-Added = {2019-05-28 11:37:39 +0200},
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Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {4},
Pages = {3151-3162},
Shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States},
Title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.465071}}
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Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:38:07 +0200},
Doi = {10.1021/jp014123x},
Journal = {J. Phys. Chem. A},
Pages = {4192--4199},
Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
Volume = {106},
Year = 2002,
Bdsk-Url-1 = {https://doi.org/10.1021/jp014123x}}
@article{BarPaiLis-JCP-04,
Author = {M. Barbatti and J. Paier and H. Lischka},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:36:03 +0200},
Doi = {10.1063/1.1807378},
Journal = {J. Chem. Phys.},
Pages = {11614},
Title = {Photochemistry Of Ethylene: A Multireference Configuration Interaction Investigation Of The Excited-State Energy Surfaces},
Volume = {121},
Year = {20004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1807378}}
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Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:33:45 +0200},
Doi = {10.1021/acs.jpca.8b01554},
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {10},
Pages = {2714--2722},
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
Volume = {122},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
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Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:34:05 +0200},
Doi = {10.1063/1.4894482},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104302},
Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}}
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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 = {Bouab\c{c}a {\it et al.}~\cite{BouBraCaf-JCP-10} have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.}}
@misc{BraTouCafUmr-JJJ-XX-note,
Note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.}}
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Abstract = {We show that density functional theory within the RPA (random phase
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formalism, i.e., without artificial symmetry breaking. We present
accurate adiabatic connection curves both at equilibrium and beyond
the Coulson-Fisher point. The strong curvature at large bond length
implies important static (left-<96>right) correlation, justifying modern
hybrid functional constructions but also demonstrating their limitations.
Although exact at infinite separation and accurate near the equilibrium
bond length, the RPA dissociation curve displays unphysical repulsion
at larger but finite bond lengths. Going beyond the RPA by including
the exact exchange kernel (RPA + X), we find a similar repulsion.
We argue that this deficiency is due to the absence of double excitations
in adiabatic linear response theory. Further analyzing the H2 dissociation
limit we show that the RPA + X is not size consistent, in contrast
to the RPA.},
Author = {Fuchs, M. and Niquet, Y. M. and Gonze, X. and Burke, K.},
Doi = {10.1063/1.1858371},
Journal = {J. Chem. Phys.},
Pages = {094116},
Title = {Describing static correlation in bond dissociation by Kohn-Sham density functional theory},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1858371}}
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Number = {1},
Pages = {325-332},
Publisher = {AIP},
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@misc{KalTou-JJJ-XX-note1,
Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}}
@misc{KalTou-JJJ-XX-note2,
Note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).}}
@misc{KalTou-JJJ-XX-note3,
Note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.}}
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@misc{lifetimes-note1,
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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Note = {See the supplementary material for the detailed results of the calculations on the AE49 and DBH24/08 datasets.}}
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@misc{Nis-BOOK-05,
Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005 Release},
Url = {http://webbook.nist.gov/chemistry York},
Bdsk-Url-1 = {http://webbook.nist.gov/chemistry%20York}}
@book{NIST-BOOK-05,
Address = {Gaithersburg},
Editor = {P. J. Linstrom and W. G. Mallard},
Publisher = {NIST},
Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69},
Year = {June 2005}}
@misc{NIST-BOOK-15,
Author = {{NIST Computational Chemistry Comparison and Benchmark Database}},
Editor = {{Russell D. Johnson III}},
Title = {{NIST Standard Reference Database Number 101, Release 17b}},
Url = {http://cccbdb.nist.gov/},
Year = {September 2015},
Bdsk-Url-1 = {http://cccbdb.nist.gov/}}
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Title = {{Electronic excitations: density-functional versus many-body Green's-function approaches}},
Volume = {74},
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Volume = {{50}},
Year = {1994}}
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Pages = {9970},
Volume = {{56}},
Year = {1997}}
@misc{Ort-PROG-XX,
Author = {P. Reinhardt},
Note = {Different programs to perform ab-initio calculations within highly localized orbitals (Toulouse-Dresden-Paris, 1998--), unpublished}}
@article{OsiGisSniBae-JCP-97,
Author = {{V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}},
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Pages = {5091},
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@misc{OthMonMar-ARX-16,
Author = {{A. A. Othman, M. de Montigny, and F. Marsiglio}},
Note = {\url{http://arxiv.org/abs/1612.06706}},
Title = {The Coulomb potential in quantum mechanics revisited}}
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Pages = {094103},
Volume = {132},
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Author = {J. Paier and M. Marsman and K. Hummer and G. Kresse and I. C. Gerber and J. G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {154709},
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Year = {2006}}
@article{PaiMarKre-JCP-07,
Author = {Joachim Paier and Martijn Marsman and Georg Kresse},
Doi = {10.1063/1.2747249},
Eid = {024103},
Journal = {The Journal of Chemical Physics},
Keywords = {HF calculations; density functional theory; heat of formation; lattice constants; electron gas; electron correlations; elastic moduli},
Number = {2},
Numpages = {10},
Pages = {024103},
Publisher = {AIP},
Title = {Why does the B3LYP hybrid functional fail for metals?},
Url = {http://link.aip.org/link/?JCP/127/024103/1},
Volume = {127},
Year = {2007},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/127/024103/1},
Bdsk-Url-2 = {https://doi.org/10.1063/1.2747249}}
@article{PaiRenRinScuGruKreSch-NJP-12,
Author = {Joachim Paier and Xinguo Ren and Patrick Rinke and Gustavo E. Scuseria and Andreas Gr\"uneis and Georg Kresse and Matthias Scheffler},
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Volume = {14},
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Year = {1999}}
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Volume = {79},
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Volume = {201},
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Author = {Xiao-Yin Pan and Viraht Sahni},
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Keywords = {ground states; molecular configurations; density functional theory; Schrodinger equation; ionisation potential; wave functions; eigenvalues and eigenfunctions; electron correlations; hydrogen},
Page = {5642-5649},
Publisher = {AIP},
Title = {Quantal density functional theory of the hydrogen molecule},
Url = {http://link.aip.org/link/?JCP/120/5642/1},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/120/5642/1}}
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Author = {Julien Paquier and Julien Toulouse},
Doi = {10.1063/1.5049773},
Journal = {J. Chem. Phys.},
Pages = {174110},
Title = {Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5049773}}
@misc{PaqTou-JJJ-XX-note,
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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Journal = {The Journal of Chemical Physics},
Number = {8},
Pages = {3801-3807},
Publisher = {AIP},
Title = {Electronegativity: The density functional viewpoint},
Url = {http://link.aip.org/link/?JCP/68/3801/1},
Volume = {68},
Year = {1978},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/68/3801/1}}
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Publisher = {Oxford University Press},
Title = {Density-Functional Theory of Atoms and Molecules},
Year = {1989}}
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Year = {2013}}
@article{PatCenJezJezSza-JPCA-07,
Author = {Konrad Patkowski and Wojciech Cencek and M. Jeziorska and B. Jeziorski and Krzysztof Szalewicz},
Journal = {J. Phys. Chem. A},
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Volume = {111},
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Address = {New York},
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Title = {Spin Eigenfunctions},
Year = {1979}}
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Author = {Fran\c{c}oise Pauzat and Julien Pilm\'e and Julien Toulouse and Yves Ellinger},
Journal = {J. Chem. Phys.},
Pages = {054301},
Title = {About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment},
Volume = {133},
Year = {2010}}
@article{PeaBenHelToz-JCP-08,
Author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer},
Journal = {J. Chem. Phys.},
Pages = {044118},
Volume = {128},
Year = {2008}}
@article{PeaCohToz-PCCP-06,
Author = {M. J. G. Peach and A. J. Cohen and D. J. Tozer},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4543},
Volume = {8},
Year = {2006}}
@article{PeaHelSalKeaLutTozHan-PCCP-06,
Author = {M. J. G. Peach and T. Helgaker and P. Salek and T. W. Keal and O. B. Lutn{\ae}s and D. J. Tozer and N. C. Handy},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {558},
Volume = {8},
Year = {2006}}
@article{PeaTeaHelToz-JCTC-15,
Author = {M. J. G. Peach and A. M. Teale and T. Helgaker and D. J. Tozer},
Journal = {J. Chem. Theory Comput.},
Pages = {5262},
Volume = {11},
Year = {2015}}
@article{PeaToz-JPCA-12,
Author = {M. J. G. Peach and D. J. Tozer},
Journal = {J. Phys. Chem. A},
Pages = {9783},
Volume = {116},
Year = {2012}}
@misc{PedJen-JJJ-XX,
Author = {J. K. Pedersen and H. J. A. Jensen},
Note = {(unpublished)},
Title = {{A second order MCSCF-DFT hybrid algorithm}}}
@misc{PedJen-JJJ-XX_fr,
Author = {J. K. Pedersen and H. J. A. Jensen},
Note = {non publi{\'e}}}
@phdthesis{Ped-THESIS-04,
Address = {Odense},
Author = {J. K. Pedersen},
School = {University of Southern Denmark},
Title = {Description of correlation and relativistic effects in calculations of molecular properties},
Type = {{PhD thesis}},
Year = {2004}}
@article{PeiNecWar-PRA-03,
Author = {K. Peirs and D. Van Neck and M. Waroquier},
Eid = {012505},
Issue = {1},
Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)},
Keywords = {density functional theory; atomic structure; Green's function methods; ab initio calculations},
Numpages = {12},
Page = {012505},
Publisher = {APS},
Title = {Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms},
Url = {http://link.aps.org/abstract/PRA/v67/e012505},
Volume = {67},
Year = {2003},
Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v67/e012505}}
@article{PerBurErn-PRL-96,
Author = {J. P. Perdew and K. Burke and M. Ernzerhof},
Date-Modified = {2019-08-01 12:11:11 +0200},
Doi = {10.1103/PhysRevLett.77.3865},
Journal = {Phys. Rev. Lett.},
Pages = {3865},
Title = {Generalized Gradient Approximation Made Simple},
Volume = {77},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.77.3865}}
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Author = {J. P. Perdew and J. A. Chevary and S. H. Vosko and K. A. Jackson and M. R. Pederson and D. J. Singh and C. Fiolhais},
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Pages = {6671},
Volume = {{46}},
Year = {1992}}
@book{PerEngDreGroGodNogCasMar-BOOK-03,
Address = {Berlin},
Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques},
Publisher = {Springer},
Series = {Vol. 620 of Lecture Notes in Physics},
Title = {A Primer in Density Functional Theory},
Year = {2003}}
@article{PerErnBur-JCP-96,
Author = {J. P. Perdew and M. Ernzerhof and K. Burke},
Journal = {J. Chem. Phys},
Pages = {9982},
Volume = {105},
Year = {1996}}
@article{PerErnBurSav-IJQC-97,
Author = {J. P. Perdew and M. Ernzerhof and K. Burke and A. Savin},
Journal = {Int. J. Quantum Chem.},
Pages = {197},
Volume = {{61}},
Year = {1997}}
@article{PerGieGriBae-JCP-07,
Author = {K. Pernal and K. Giesbertz and O. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {214101},
Volume = {127},
Year = {2007}}
@article{PerGriBae-PRA-07,
Author = {K. Pernal and O. Gritsenko and E. J. Baerends},
Journal = {Phys. Rev. A},
Pages = {012506},
Volume = {75},
Year = {2007}}
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Author = {J. P. Perdew},
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Pages = {93},
Volume = {27},
Year = {1993}}
@incollection{Per-INC-91,
Address = {berlin},
Author = {J. P. Perdew},
Booktitle = {Electronic Structure of Solids '91},
Editor = {P. Ziesche and H. Eschrig},
Publisher = {Akademie Verlag},
Year = {1991}}
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Author = {K. Pernal},
Journal = {J. Chem. Phys.},
Pages = {184105},
Title = {{Excitation energies from range-separated time-dependent density and density matrix functional theory}},
Volume = {136},
Year = {2012}}
@article{PerLanSah-PRL-77,
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Journal = {Phys. Rev. Lett.},
Pages = {1030},
Volume = {{38}},
Year = {1977}}
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Author = {J. P. Perdew and M. Levy},
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Pages = {1884},
Volume = {51},
Year = {1983}}
@article{PerMcMZun-PRA-81,
Author = {J. P. Perdew and E. R. McMullen and A. Zunger},
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Pages = {2785},
Volume = {{23}},
Year = {1981}}
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Pages = {1691},
Title = {Density-functional theory for fractional particle number: Derivative discontinuity of the energy},
Volume = {49},
Year = {1982}}
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Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and I. De P. R. Moreira and F. Illas},
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Pages = {2559},
Volume = {28},
Year = {2007}}
@article{PerPerSan-JCP-07,
Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and J. C. Sancho-Garc\'ia},
Journal = {J. Chem. Phys.},
Pages = {104102},
Title = {Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers},
Volume = {127},
Year = {2007}}
@article{Per-PRA-10,
Author = {Katarzyna Pernal},
Journal = {Phys. Rev. A},
Pages = {052511},
Volume = {81},
Year = {2010}}
@article{Per-PRB-86,
Author = {J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {8822},
Volume = {{33}},
Year = {1986}}
@article{Per-PRL-85,
Author = {J. P. Perdew},
Journal = {Phys. Rev. Lett.},
Pages = {1665},
Volume = {{55}},
Year = {1985}}
@article{PerSavBur-PRA-95,
Author = {J. P. Perdew and A. Savin and K. Burke},
Journal = {Phys. Rev. A},
Pages = {4531},
Title = {{Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory}},
Volume = {51},
Year = {1995}}
@article{PerWan2-PRB-92,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {12947},
Volume = {{46}},
Year = {1992}}
@article{PerWan-PRB-86,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {8800},
Volume = {{33}},
Year = {1986}}
@article{PerWan-PRB-92,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {13244},
Volume = {45},
Year = {1992}}
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Author = {J. P. Perdew and A. Zunger},
Journal = {Phys. Rev. B},
Pages = {5048},
Volume = {23},
Year = {1981}}
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Author = {{K. A. Peterson and T. H. Dunning, Jr}},
Journal = {J. Chem. Phys.},
Pages = {10548},
Volume = {117},
Year = {2002}}
@article{PetDun-JPC-95,
Author = {{K. A. Peterson and T. H. Dunning Jr.}},
Journal = {J. Phys. Chem.},
Pages = {3898},
Volume = {99},
Year = {1995}}
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Author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross},
Journal = {Phys. Rev. Lett.},
Pages = {1212},
Volume = {76},
Year = {1996}}
@article{PetGro-IJQC-96,
Author = {M. Petersilka and E. K. U. Gross},
Journal = {Int. J. Quantum Chem. Symp.},
Pages = {1393},
Volume = {30},
Year = {1996}}
@article{PetHolChaNigUmr-PRL-12,
Author = {F. R. Petruzielo and A. A. Holmes and H. J. Changlani and M. P. Nightingale and C. J. Umrigar},
Journal = {Phys. Rev. Lett.},
Pages = {230201},
Title = {Semistochastic Projector Monte Carlo Method},
Volume = {109},
Year = {2012}}
@article{PetKenDun-JCP-93b,
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},
Date-Modified = {2019-05-13 20:57:32 +0200},
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},
Volume = {372},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2012.0476}}
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Title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation},
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Author = {Julien Toulouse and Francois Colonna and Andreas Savin},
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Volume = {103},
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Author = {J. Toulouse and F. Colonna and A. Savin},
Date-Modified = {2019-08-01 11:57:25 +0200},
Doi = {10.1103/PhysRevA.70.062505},
Journal = {Phys. Rev. A},
Number = {6},
Pages = {062505},
Title = {Long-Range--Short-Range Separation Of The Electron-Electron Interaction In Density-Functional Theory},
Volume = {70},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.70.062505}}
@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.}}
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Pages = {096404},
Title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based On Range Separation},
Volume = {102},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.096404}}
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Pages = {2026},
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Volume = {106},
Year = {2006}}
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Journal = {Theor. Chem. Acc.},
Pages = {305},
Title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference},
Volume = {114},
Year = {2005},
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Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue},
Note = {unpublished}}
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Title = {Assessment of range-separated time-dependent density-functional theory for calculating $C_6$ dispersion coefficients},
Volume = {138},
Year = {2013}}
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Journal = {Int. J. Quantum Chem.},
Pages = {1047},
Title = {Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction},
Volume = {100},
Year = {2004},
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@misc{TouSav-JJJ-XX,
Author = {J. Toulouse and A. Savin},
Title = {in preparation}}
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Volume = {762},
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Title = {Rationale for a new class of double-hybrid approximations in density-functional theory},
Volume = {135},
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@phdthesis{Tou-THESIS-05,
Author = {J. Toulouse},
Note = {tel.archives-ouvertes.fr/tel-00550772},
School = {Universit\'e Pierre et Marie Curie (Paris 6)},
Year = {2005}}
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Pages = {084102},
Title = {{Optimization of quantum Monte Carlo wave functions by energy minimization}},
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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},
Date-Modified = {2019-05-13 20:49:02 +0200},
Journal = {Phys. Rev. A},
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},
Date-Modified = {2019-08-01 12:01:35 +0200},
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Pages = {084119},
Title = {Closed-Shell Ring Coupled Cluster Doubles Theory With Range Separation Applied On Weak Intermolecular Interactions},
Volume = {135},
Year = {2011},
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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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Title = {Reference Energies for Double Excitations},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
@article{LooSceBloGarCafJac-JCTC-18,
Author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Blondel, Aymeric and Garniron, Yann and Caffarel, Michel and Jacquemin, Denis},
Date-Modified = {2019-04-07 14:03:07 +0200},
Doi = {10.1021/acs.jctc.8b00406},
Journal = {J. Chem. Theory Comput.},
Number = {8},
Pages = {4360-4379},
Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
@article{HolUmrSha-JCP-17,
Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep},
Date-Modified = {2019-08-01 12:07:52 +0200},
Doi = {10.1063/1.4998614},
Journal = {J. Chem. Phys.},
Number = {16},
Pages = {164111},
Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998614}}
@article{stochastic_pt_yan,
Author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c c}ois Loos and Michel Caffarel},
Doi = {10.1063/1.4992127},
Journal = {J. Chem. Phys.},
Number = {3},
Pages = {034101},
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
Url = {https://doi.org/10.1063/1.4992127},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}
@article{GorSav-PRA-06,
Author = {Gori-Giorgi, Paola and Savin, Andreas},
Date-Modified = {2019-05-13 20:55:31 +0200},
Doi = {10.1103/PhysRevA.73.032506},
Issue = {3},
Journal = {Phys. Rev. A},
Month = {Mar},
Numpages = {9},
Pages = {032506},
Publisher = {American Physical Society},
Title = {Properties Of Short-Range And Long-Range Correlation Energy Density Functionals From Electron-Electron Coalescence},
Url = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506},
Volume = {73},
Year = {2006},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}}
@article{HalHelJorKloKocOlsWil-CPL-98,
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},
Date-Modified = {2019-05-13 21:01:16 +0200},
Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {3},
Pages = {243 - 252},
Title = {Basis-Set Convergence In Correlated Calculations On Ne, N2, And H2O},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261498001110},
Volume = {286},
Year = {1998},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498001110},
Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00111-0}}
@article{DasHer-JCC-17,
Author = {Dasgupta, Saswata and Herbert, John M.},
Date-Modified = {2019-08-01 12:08:12 +0200},
Doi = {10.1002/jcc.24761},
Journal = {J. Comput. Chem.},
Number = {12},
Pages = {869-882},
Title = {Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3},
Volume = {38},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24761}}
@article{Tenno-CPL-04,
Abstract = {We employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory. It is shown that the use of the Slater-type geminals confers numerical and computational advantages over the previous explicitly correlated methods. The performance of the resulting method is examined in some benchmark calculations at the second order M{\o}ller--Plesset perturbation theory. The results reveal that the Slater-type function is promising compared to the ordinary Gaussian-type geminals and linear r12 function.},
Author = {Seiichiro Ten-no},
Date-Modified = {2019-05-13 20:12:36 +0200},
Doi = {https://doi.org/10.1016/j.cplett.2004.09.041},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {56 - 61},
Title = {Initiation Of Explicitly Correlated Slater-Type Geminal Theory},
Url = {http://www.sciencedirect.com/science/article/pii/S000926140401379X},
Volume = {398},
Year = {2004},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140401379X},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2004.09.041}}
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