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%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-11-23 11:06:10 +0100 %% Created for Pierre-Francois Loos at 2020-11-25 13:44:50 +0100
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Lee_2020,
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date-added = {2020-11-23 11:06:04 +0100}, date-added = {2020-11-23 11:06:04 +0100},

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@ -925,7 +812,6 @@
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@ -954,7 +840,6 @@
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title = {Calculation of properties with the coupled-cluster method}, title = {Calculation of properties with the coupled-cluster method},
@ -968,7 +853,6 @@
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title = {A consistent third-order propagator method for electronic excitation}, title = {A consistent third-order propagator method for electronic excitation},
@ -981,7 +865,6 @@
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title = {The Shape of FCI to Come}, title = {The Shape of FCI to Come},
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@ -1003,7 +886,6 @@
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title = {The performance of CIPSI on the ground state electronic energy of benzene}, title = {The performance of CIPSI on the ground state electronic energy of benzene},
@ -1051,7 +933,6 @@
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@ -1065,7 +946,6 @@
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@ -1327,7 +1207,6 @@
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title = {Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction}, title = {Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction},
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@ -1500,7 +1379,6 @@
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title = {Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function}, title = {Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function},
@ -1513,7 +1391,6 @@
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@ -1554,7 +1430,6 @@
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title = {An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations}, title = {An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations},
@ -1590,7 +1465,6 @@
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keywords = {benchmark calculations, complete basis set limit, DNA nucleic acid, molecular interactions, porphine}, keywords = {benchmark calculations, complete basis set limit, DNA nucleic acid, molecular interactions, porphine},
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@ -1605,7 +1479,6 @@
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@ -1643,7 +1515,6 @@
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title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States}, title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States},
@ -1657,7 +1528,6 @@
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@ -1671,7 +1541,6 @@
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@ -1684,7 +1553,6 @@
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title = {Accuracy of Coupled Cluster Excited State Potential Energy Surfaces}, title = {Accuracy of Coupled Cluster Excited State Potential Energy Surfaces},
@ -1697,7 +1565,6 @@
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title = {Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces}, title = {Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces},
@ -1725,7 +1592,6 @@
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title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies}, title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies},
@ -1751,7 +1617,6 @@
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title = {Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies}, title = {Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies},
@ -1765,7 +1630,6 @@
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@ -1779,7 +1643,6 @@
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title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies}, title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies},
@ -1820,7 +1683,6 @@
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title = {Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations}, title = {Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations},
@ -1894,7 +1756,6 @@
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title = {Molpro: a general-purpose quantum chemistry program package}, title = {Molpro: a general-purpose quantum chemistry program package},
@ -1928,7 +1789,6 @@
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title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory}, title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory},
@ -1951,7 +1811,6 @@
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title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals}, title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals},
@ -1977,7 +1836,6 @@
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title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?}, title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?},
@ -2046,7 +1904,6 @@
author = {Yuan Yao and Emmanuel Giner and Junhao Li and Julien Toulouse and C. J. Umrigar}, author = {Yuan Yao and Emmanuel Giner and Junhao Li and Julien Toulouse and C. J. Umrigar},
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title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method}, title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method},
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@ -2056,7 +1913,6 @@
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title = {The performance of CIPSI on the ground state electronic energy of benzene}, title = {The performance of CIPSI on the ground state electronic energy of benzene},
year = {2020}} year = {2020}}
@ -2187,7 +2043,6 @@
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title = {An efficient deterministic perturbation theory for selected configuration interaction methods}, title = {An efficient deterministic perturbation theory for selected configuration interaction methods},
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@ -2334,7 +2189,6 @@
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@ -2347,7 +2201,6 @@
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@ -2360,7 +2213,6 @@
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title = {Comparative assessment of density functional methods for 3d transition-metal chemistry}, title = {Comparative assessment of density functional methods for 3d transition-metal chemistry},
@ -2468,7 +2320,6 @@
date-added = {2020-08-31 14:12:23 +0200}, date-added = {2020-08-31 14:12:23 +0200},
date-modified = {2020-08-31 14:12:30 +0200}, date-modified = {2020-08-31 14:12:30 +0200},
doi = {10.1063/1.1811608}, doi = {10.1063/1.1811608},
eprint = {https://doi.org/10.1063/1.1811608},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {11599-11613}, pages = {11599-11613},
title = {HEAT: High accuracy extrapolated ab initio thermochemistry}, title = {HEAT: High accuracy extrapolated ab initio thermochemistry},
@ -2481,7 +2332,6 @@
date-added = {2020-08-31 14:11:45 +0200}, date-added = {2020-08-31 14:11:45 +0200},
date-modified = {2020-08-31 14:11:52 +0200}, date-modified = {2020-08-31 14:11:52 +0200},
doi = {10.1063/1.2206789}, doi = {10.1063/1.2206789},
eprint = {https://doi.org/10.1063/1.2206789},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {064108}, pages = {064108},
title = {High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification}, title = {High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification},
@ -2494,7 +2344,6 @@
date-added = {2020-08-31 14:06:07 +0200}, date-added = {2020-08-31 14:06:07 +0200},
date-modified = {2020-08-31 14:08:52 +0200}, date-modified = {2020-08-31 14:08:52 +0200},
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eprint = {https://doi.org/10.1021/ct2002946},
journal = {Journal of Chemical Theory and Computation}, journal = {Journal of Chemical Theory and Computation},
note = {PMID: 21836824}, note = {PMID: 21836824},
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@ -2522,7 +2371,6 @@
date-added = {2020-08-31 13:53:50 +0200}, date-added = {2020-08-31 13:53:50 +0200},
date-modified = {2020-08-31 13:53:58 +0200}, date-modified = {2020-08-31 13:53:58 +0200},
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eprint = {https://doi.org/10.1063/1.473182},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {1063-1079}, pages = {1063-1079},
title = {Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation}, title = {Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation},
@ -2535,7 +2383,6 @@
date-added = {2020-08-31 13:47:30 +0200}, date-added = {2020-08-31 13:47:30 +0200},
date-modified = {2020-08-31 13:47:36 +0200}, date-modified = {2020-08-31 13:47:36 +0200},
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eprint = {https://doi.org/10.1063/1.2436888},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {084108}, pages = {084108},
title = {Gaussian-4 theory}, title = {Gaussian-4 theory},
@ -2548,7 +2395,6 @@
date-added = {2020-08-31 13:46:42 +0200}, date-added = {2020-08-31 13:46:42 +0200},
date-modified = {2020-08-31 13:46:53 +0200}, date-modified = {2020-08-31 13:46:53 +0200},
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eprint = {https://doi.org/10.1063/1.477422},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {7764-7776}, pages = {7764-7776},
title = {Gaussian-3 (G3) theory for molecules containing first and second-row atoms}, title = {Gaussian-3 (G3) theory for molecules containing first and second-row atoms},
@ -2561,7 +2407,6 @@
date-added = {2020-08-31 13:45:32 +0200}, date-added = {2020-08-31 13:45:32 +0200},
date-modified = {2020-08-31 13:45:46 +0200}, date-modified = {2020-08-31 13:45:46 +0200},
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eprint = {https://doi.org/10.1063/1.456415},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {5622-5629}, pages = {5622-5629},
title = {Gaussian‐1 theory: A general procedure for prediction of molecular energies}, title = {Gaussian‐1 theory: A general procedure for prediction of molecular energies},
@ -2791,7 +2636,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1021/acs.jpca.7b05222},
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note = {PMID: 28738157}, note = {PMID: 28738157},
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@ -2820,7 +2664,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1063/1.471637},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {9047-9052}, pages = {9047-9052},
title = {Stability analysis for solutions of the closed shell Kohn--Sham equation}, title = {Stability analysis for solutions of the closed shell Kohn--Sham equation},
@ -3322,7 +3165,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.8b01271}, doi = {10.1021/acs.jctc.8b01271},
eprint = {https://doi.org/10.1021/acs.jctc.8b01271},
journal = {J. Chem. Theory Comput.}, journal = {J. Chem. Theory Comput.},
note = {PMID: 30998361}, note = {PMID: 30998361},
pages = {3710-3720}, pages = {3710-3720},
@ -3385,7 +3227,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1063/1.3624731},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {074105}, pages = {074105},
title = {An O(N3) implementation of Hedin's GW approximation for molecules}, title = {An O(N3) implementation of Hedin's GW approximation for molecules},
@ -3442,7 +3283,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.9b01025}, doi = {10.1021/acs.jctc.9b01025},
eprint = {https://doi.org/10.1021/acs.jctc.9b01025},
journal = {J. Chem. Theory Comput.}, journal = {J. Chem. Theory Comput.},
note = {PMID: 32074452}, note = {PMID: 32074452},
pages = {2216-2223}, pages = {2216-2223},
@ -3551,7 +3391,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.462485}, doi = {10.1063/1.462485},
eprint = {https://doi.org/10.1063/1.462485},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {489-494}, pages = {489-494},
title = {Laplace transform techniques in M{\o}ller--Plesset perturbation theory}, title = {Laplace transform techniques in M{\o}ller--Plesset perturbation theory},
@ -3564,7 +3403,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.4974320}, doi = {10.1063/1.4974320},
eprint = {https://doi.org/10.1063/1.4974320},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {044303}, pages = {044303},
title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation}, title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation},
@ -3615,7 +3453,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5051028}, doi = {10.1063/1.5051028},
eprint = {https://doi.org/10.1063/1.5051028},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {101101}, pages = {101101},
title = {Communication: A hybrid Bethe--Salpeter/time-dependent density-functional-theory approach for excitation energies}, title = {Communication: A hybrid Bethe--Salpeter/time-dependent density-functional-theory approach for excitation energies},
@ -3628,7 +3465,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5047030}, doi = {10.1063/1.5047030},
eprint = {https://doi.org/10.1063/1.5047030},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {144106}, pages = {144106},
title = {Bethe-Salpeter correlation energies of atoms and molecules}, title = {Bethe-Salpeter correlation energies of atoms and molecules},
@ -3641,7 +3477,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5093396}, doi = {10.1063/1.5093396},
eprint = {https://doi.org/10.1063/1.5093396},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {214112}, pages = {214112},
title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields}, title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields},
@ -3834,7 +3669,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/ct5001268}, doi = {10.1021/ct5001268},
eprint = {https://doi.org/10.1021/ct5001268},
journal = {Journal of Chemical Theory and Computation}, journal = {Journal of Chemical Theory and Computation},
note = {PMID: 26580770}, note = {PMID: 26580770},
pages = {2498-2507}, pages = {2498-2507},
@ -4462,7 +4296,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.3656734}, doi = {10.1063/1.3656734},
eprint = {https://doi.org/10.1063/1.3656734},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {151103}, pages = {151103},
title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals}, title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
@ -4475,7 +4308,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.434318}, doi = {10.1063/1.434318},
eprint = {https://doi.org/10.1063/1.434318},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {3045-3050}, pages = {3045-3050},
title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree--Fock theory}, title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree--Fock theory},
@ -4518,7 +4350,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/jz401069f}, doi = {10.1021/jz401069f},
eprint = {https://doi.org/10.1021/jz401069f},
journal = {J. Phys. Chem. Lett.}, journal = {J. Phys. Chem. Lett.},
pages = {2197-2201}, pages = {2197-2201},
title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene}, title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene},
@ -4573,7 +4404,6 @@
date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200},
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note = {PMID: 19239266}, note = {PMID: 19239266},
pages = {2818-2820}, pages = {2818-2820},
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date-added = {2020-05-18 21:40:28 +0200}, date-added = {2020-05-18 21:40:28 +0200},
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note = {PMID: 29280376}, note = {PMID: 29280376},
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pages = {174305}, pages = {174305},
title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment}, title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
@ -4859,7 +4687,6 @@
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@ -5352,7 +5179,6 @@
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title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States}, title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States},
@ -5365,7 +5191,6 @@
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title = {Using CIPSI nodes in diffusion Monte Carlo}, title = {Using CIPSI nodes in diffusion Monte Carlo},
year = {2016}, year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}} Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
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title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques}, title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
@ -12655,7 +12479,6 @@
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eprint = {https://doi.org/10.1021/acs.jctc.8b00591},
journal = {Journal of Chemical Theory and Computation}, journal = {Journal of Chemical Theory and Computation},
note = {PMID: 30347156}, note = {PMID: 30347156},
pages = {6240-6252}, pages = {6240-6252},

102
Manuscript/SI/QUEST_WIREs-SI.tex
View File

@ -667,6 +667,108 @@ Thioacrolein & $^1 A'' (n \ra \pis)$ &0.000 &86.4 &2.17 &2.17 &2.14 &2.15 &2.1
\end{table} \end{table}
\clearpage \clearpage
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms13}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing from one to three non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms4}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing four non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms56}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing five or six non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms710}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing from 7 and 10 non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsnpi}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the $n \ra \pis$ excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsppi}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the $\pi \ra \pis$ excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsR}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the Rydberg excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsV}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the valence excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsS}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the singlet excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsT}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the triplet excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\clearpage
\bibliography{QUESTDB} \bibliography{QUESTDB}

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