Author = {Bousquet, Diane and Fukuda, Ryoichi and Maitarad, Phornphimon and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro},
Abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. },
Author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp},
Date-Added = {2019-11-18 17:48:34 +0100},
Date-Modified = {2019-11-18 17:48:34 +0100},
Doi = {10.1021/ct200272b},
Journal = {J. Chem. Theory Comput.},
Number = {8},
Pages = {2376-2386},
Title = {Assessing Excited State Methods by Adiabatic Excitation Energies},
Author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett},
Date-Added = {2019-11-18 16:38:35 +0100},
Date-Modified = {2019-11-18 16:38:35 +0100},
Doi = {10.1063/1.1416173},
Eprint = {https://doi.org/10.1063/1.1416173},
Journal = {J. Chem. Phys.},
Number = {18},
Pages = {8263-8266},
Title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method},
Url = {https://doi.org/10.1063/1.1416173},
Volume = {115},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}}
@article{Goe10a,
Author = {Goerigk, L. and Grimme, S.},
Date-Added = {2019-11-18 16:34:32 +0100},
Date-Modified = {2019-11-18 16:34:32 +0100},
Journal = JCP,
Pages = {184103},
Title = {Assessment of TD-DFT Methods and of Various Spin Scaled CIS$_n$D and CC2 Versions for the Treatment of Low-Lying Valence Excitations of Large Organic Dyes},
Volume = {132},
Year = 2010}
@article{Bre16,
Author = {Br{\'e}mond, Eric and Ciofini, Ilaria and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo},
Author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis},
Date-Added = {2019-11-18 16:30:05 +0100},
Date-Modified = {2019-11-18 16:30:05 +0100},
Journal = {Int. J. Quantum Chem.},
Owner = {chibani-s},
Pages = {2019--2039},
Timestamp = {2013.04.29},
Title = {TD-DFT Benchmarks: A Review},
Volume = {113},
Year = {2013}}
@misc{Bai19,
Author = {Alberto Baiardi and Markus Reiher},
Date-Added = {2019-11-18 16:26:39 +0100},
Date-Modified = {2019-11-18 16:27:55 +0100},
Note = {arXiv, 1910.00137},
Title = {The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges},
Year = {2019}}
@article{Win13,
Abstract = {In the present study a benchmark set of medium-sized and large aromatic organic molecules with 10--78 atoms is presented. For this test set 0--0 transition energies measured in supersonic jets are compared to those calculated with DFT and the B3LYP functional{,} ADC(2){,} CC2 and the spin-scaled CC2 variants SOS-CC2 and SCS-CC2. Geometries of the ground and excited states have been optimized with these methods in polarized triple zeta basis sets. Zero-point vibrational corrections have been calculated with the same methods and basis sets. In addition the energies have been corrected by single point calculations with a triple zeta basis augmented with diffuse functions{,} aug-cc-pVTZ. The deviations of the theoretical results from experimental electronic origins{,} which have all been measured in the gas phase with high-resolution techniques{,} were evaluated. The accuracy of SOS-CC2 is comparable to that of unscaled CC2{,} whereas ADC(2) has slightly larger errors. The lowest errors were found for SCS-CC2. All correlated wave function methods provide significantly better results than DFT with the B3LYP functional. The effects of the energy corrections from the augmented basis set and the method-consistent calculation of the zero-point vibrational corrections are small. With this benchmark set reliable reference data for 0--0 transition energies for larger organic chromophores are available that can be used to benchmark the accuracy of other quantum chemical methods such as new DFT functionals or semi-empirical methods for excitation energies and structures and thereby augments available benchmark sets augments present benchmark sets which include mainly smaller molec},
Author = {Winter, Nina O. C. and Graf, Nora K. and Leutwyler, Samuel and H{\"a}ttig, Christof},
Date-Added = {2019-11-18 16:13:25 +0100},
Date-Modified = {2019-11-18 16:13:25 +0100},
Doi = {10.1039/C2CP42694C},
Issue = {18},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {6623-6630},
Publisher = {The Royal Society of Chemistry},
Title = {Benchmarks for 0--0 Transitions of Aromatic Organic Molecules: DFT/B3LYP{,} ADC(2){,} CC2{,} SOS-CC2 and SCS-CC2 Compared to High-resolution Gas-Phase Data},
Title = {The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of \emph{Exact} Hartree-Fock Exchange},
Volume = 108,
Year = 2004}
@article{Gho18,
Author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.},
Title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
Author = {A. B. Trofimov and G. Stelter and J. Schirmer},
Date-Added = {2019-11-15 20:31:07 +0100},
Date-Modified = {2019-11-15 20:32:01 +0100},
Doi = {10.1063/1.1504708},
Journal = {J. Chem. Phys.},
Pages = {6402},
Title = {Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results},
Author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron},
Date-Added = {2019-11-06 20:53:34 +0100},
Date-Modified = {2019-11-06 20:53:39 +0100},
Doi = {10.1063/1.1651060},
File = {/Users/loos/Zotero/storage/KQFDU7KL/Maitra et al. - 2004 - Double excitations within time-dependent density f.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {13},
Pages = {5932-5937},
Title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}}
@article{Eli11,
Abstract = {The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double-excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for \{TDDFT\} today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot. },
Author = {Peter Elliott and Sharma Goldson and Chris Canahui and Neepa T. Maitra},
Date-Added = {2019-11-06 20:52:35 +0100},
Date-Modified = {2019-11-06 20:52:35 +0100},
Doi = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Keywords = {Adiabatic approximation},
Number = {1},
Pages = {110--119},
Title = {Perspectives on double-excitations in \{TDDFT\}},
Doi = {https://doi.org/10.1016/0009-2614(96)00708-7},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {5},
Pages = {581--588},
Title = {Iterative and Non-Iterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States: the EOM-CCSDT-3 and EOM-CCSD($\tilde{T}$) Methods},
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 = {2019-11-03 13:55:48 +0100},
Date-Modified = {2019-11-03 13:56:02 +0100},
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},
Abstract = {The performance of the Bethe-Salpeter equation (BSE) approach for the first-principles computation of singlet and triplet excitation energies of small organic, closed-shell molecules has been assessed with respect to the quasiparticle energies used on input, obtained at various levels of GW theory. In the corresponding GW computations, quasiparticle energies have been computed for all orbital levels by means of using full spectral functions. The assessment reveals that, for valence excited states, quasiparticle energies obtained at the levels of eigenvalue-only self-consistent (evGW) or quasiparticle self-consistent theory (qsGW) are required to obtain results of comparable accuracy as in timedependent density-functional theory (TDDFT) using a hybrid functional such as PBE0. In contrast to TDDFT, however, the BSE approach performs well not only for valence excited states but also for excited states with Rydberg or charge-transfer character. To demonstrate the applicability of the BSE approach, computation times are reported for a set of aromatic hydrocarbons. Furthermore, examples of computations of ordinary photoabsorption and electronic circular dichroism spectra are presented for (C60)2 and C84, respectively.},
Author = {Gui, Xin and Holzer, Christof and Klopper, Wim},
Date-Added = {2019-11-02 22:32:52 +0100},
Date-Modified = {2019-11-02 22:33:00 +0100},
Doi = {10.1021/acs.jctc.8b00014},
File = {/Users/loos/Zotero/storage/IUX26JSD/Gui et al. - 2018 - Accuracy Assessment of iGWi Starting Points f.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {2127-2136},
Title = {Accuracy {{Assessment}} of {{{\emph{GW}}}} {{Starting Points}} for {{Calculating Molecular Excitation Energies Using}} the {{Bethe}}\textendash{{Salpeter Formalism}}},
Abstract = {We review the many-body Green{'}s function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with time-dependent density functional theory (TD-DFT){,} both methods sharing the same formal O(N4) computing time scaling with system size. By comparison with higher level wavefunction based methods and experimental results{,} the advantages of BSE over TD-DFT are presented{,} including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes. We further discuss the models that have been developed for including environmental effects. Finally{,} we summarize the challenges to be faced so that BSE reaches the same popularity as TD-DFT.},
Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
Date-Added = {2019-11-02 22:20:14 +0100},
Date-Modified = {2019-11-02 22:20:14 +0100},
Doi = {10.1039/C7CS00049A},
Journal = {Chem. Soc. Rev.},
Pages = {1022--1043},
Publisher = {The Royal Society of Chemistry},
Title = {The Bethe-Salpeter Equation in Chemistry: Relations with TD-DFT{,} Applications and Challenges},
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
Date-Added = {2019-10-31 15:00:09 +0100},
Date-Modified = {2019-10-31 15:00:09 +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 = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2019-10-31 14:59:55 +0100},
Date-Modified = {2019-10-31 14:59:55 +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},
Abstract = {The nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with aT vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.},
Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.},
Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations},
Abstract = {The equation-of-motion coupled cluster method for excitation energies in the singles and doubles approximation (EOMEE-CCSD) is applied to an investigation of the structure and harmonic frequencies of planar conformers of glyoxal in their first excited singlet states. For the trans-isomer, agreement between calculated harmonic frequencies and observed fundamentals is generally satisfactory, although the theoretical values are slightly more than 10% too high for the carbonyl stretching modes. Parallel calculations of the corresponding ground state properties allow for an empirical prediction of the excited state frequencies in which calculated differences in normal-mode frequencies are simply added to the ground state fundamentals. Estimates made by this procedure are within 20 cm−1 of the actual positions for all modes except the carbonyl stretches and the in-phase CH stretch, for which the experimental assignment is uncertain. For the cis isomer, the results presented here should be useful in analysis of future experiments. Significantly, the experimentally inferred dipole moment of 4.8 Debye for this isomer appears to be in error.},
Abstract = {The general theory of analytic derivatives for the equation-of-motion coupled cluster (EOM-CC) method is reviewed. Special attention is paid to the EOM-CC singles and doubles (EOM-CCSD) approximation, which has the same computational scaling properties as the coupled-cluster singles doubles (CCSD) ground state method and is therefore applicable to a wide range of molecular systems. The detailed spin orbital equations that must be solved in EOM-CCSD gradient calculations are presented for the first time, and some guidelines are discussed regarding their computational implementation. Finally, use of the EOM-CCSD gradient method is illustrated by determining the structure, dipole moment components, harmonic frequencies and infrared intensities of formyl fluoride (HFCO) in its singlet excited (n, $\pi$*) state.},
Author = {Stanton, John F. and Gauss, J{\"u}rgen},
Date-Added = {2019-10-30 17:26:06 +0100},
Date-Modified = {2019-10-30 17:27:11 +0100},
Doi = {10.1007/BF01133076},
Issn = {1432-2234},
Journal = {Theor. Chim. Acta},
Number = {5},
Pages = {267--289},
Title = {Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS1 state of HFCO},
Title = {The Equation of Motion Coupled-Cluster Method - A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition-Probabilities, and Excited-State Properties},
Author = {Sauer, Stephan P. A. and Schreiber, Marko and Silva-Junior, Mario R. and Thiel, Walter},
Date-Added = {2019-10-30 14:12:16 +0100},
Date-Modified = {2019-10-30 14:12:16 +0100},
Journal = JCTC,
Number = {3},
Pages = {555--564},
Title = {Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3},
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-10-30 14:10:43 +0100},
Date-Modified = {2019-10-30 14:10:43 +0100},
Journal = JCP,
Pages = {104103},
Title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
Abstract = {An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (RI-CC2) calculations. The analytic basis set gradients are applied in the optimization of auxiliary basis sets for a number of large one-electron orbital basis sets which provide correlation energies close to the basis set limit: the core-valence basis sets cc-pwCVZ (B-Ne{,} Al-Ar) with = D{,} T{,} Q{,} 5{,} the quintuple- basis sets cc-pV5Z (H-Ar) and cc-pV(5 + d)Z (Al-Ar) and the doubly-polarized valence quadruple- basis sets QZVPP for Li-Kr. The quality of the optimized auxiliary basis sets is evaluated for several test sets with small and medium sized molecules.},
Author = {Hattig, Christof},
Date-Added = {2019-10-30 14:06:29 +0100},
Date-Modified = {2019-10-30 14:06:29 +0100},
Doi = {10.1039/B415208E},
Issue = {1},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {59-66},
Publisher = {The Royal Society of Chemistry},
Title = {Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr},
Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
Date-Added = {2019-10-30 14:06:00 +0100},
Date-Modified = {2019-10-30 14:06:00 +0100},
Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Pages = {409--418},
Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
Abstract = {The vertical electronic spectrum of the thiophene molecule is investigated by means of second and third order multireference perturbation theory (NEVPT). Single-state and quasi-degenerate NEVPT calculations of more than 25 singlet excited states have been performed. The study is addressed to the theoretical characterization of the four lowest-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states, as well as the 3s, 3p and 3d Rydberg states. In addition, the excitation energies of two {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}and {\$}{\$}{\{}n{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states are also reported. For almost all the excited states, coupled cluster calculations (CCSD and CCSDR(3)) have been also carried out, using the same geometry and basis set used for the NEVPT ones, in order to make the comparison between the results of the two methods meaningful. A remarkable accordance between the NEVPT and CC excitation energies is found. The present results, over all, confirm the experimental assignments but, above all, represent an important contribution to the assignments of some low-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}states, valence and Rydberg, for which a firm interpretation is not available in the literature.},
Author = {Pastore, Mariachiara and Angeli, Celestino and Cimiraglia, Renzo},
Abstract = {The vertical electronic spectrum of pyrrole is investigated by means of second and third order n-electron valence state perturbation theory. The three 1A1-, 1B2+ and 1A1+π→π∗ valence states, as well as the 3s, 3p and 3d π- and σ-type Rydberg states, are considered. Particular attention is paid to the description of the valence states, where different active spaces of increasing size are used to improve the zero order wave function. For the Rydberg states and the covalent valence state (1A1-), the perturbative results show a coherent trend and are in accordance with those of the previous high-level studies. For the two ionic valence states (1B2+ and 1A1+), rather large active spaces are required to get satisfactory results.},
Author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia},
Date-Added = {2019-10-30 13:49:37 +0100},
Date-Modified = {2019-10-30 13:49:37 +0100},
Doi = {https://doi.org/10.1016/j.cplett.2006.03.011},
Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia},
Date-Added = {2019-10-30 13:48:39 +0100},
Date-Modified = {2019-10-30 13:48:39 +0100},
Doi = {10.1063/1.1862236},
Eprint = {https://doi.org/10.1063/1.1862236},
Journal = {J. Chem. Phys.},
Number = {11},
Pages = {114304},
Title = {Ab Initio $N$-Electron Valence State Perturbation Theory Study of the Adiabatic Transitions in Carbonyl Molecules: Formaldehyde, Acetaldehyde, and Acetone},
Title = {The Third-Order Algebraic Diagrammatic Construction Method (ADC(3)) for the Polarization Propagator for Closed-Shell Molecules: Efficient Implementation and Benchmarking},
Title = {Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: the Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes},
Volume = {126},
Year = 2004}
@article{Dre03,
Author = {Dreuw, A. and Weisman, J. L. and Head-Gordon, M.},
Abstract = {The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6), hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex mixtures of static and dynamic correlations. The semistochastic heat-bath configuration interaction (SHCI) algorithm, which efficiently and systematically approaches the full configuration interaction (FCI) limit, is used to provide close approximations to the FCI energies in these systems. This article presents the largest FCIlevel calculation to date on hexatriene, using a polarized double-$\zeta$ basis (ANO-L-pVDZ), which gives rise to a Hilbert space containing more than 1038 determinants. These calculations give vertical excitation energies of 5.58 and 5.59 eV, respectively, for the 21Ag and 11Bu states, showing that they are nearly degenerate. The same excitation energies in butadiene/ANO-L-pVDZ were found to be 6.58 and 6.45 eV. In addition to these benchmarks, our calculations strongly support the presence of a previously hypothesized ring-minimum species of ozone that lies 1.3 eV higher than the open-ring-minimum energy structure and is separated from it by a barrier of 1.11 eV.},
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2019-10-30 13:34:57 +0100},
Date-Modified = {2019-10-30 13:34:57 +0100},
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},
Abstract = {The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respectively.},
Author = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Markus F{\"u}lscher and Bj{\"o}rn O. Roos},
Date-Added = {2019-10-30 13:30:20 +0100},
Date-Modified = {2019-10-30 13:30:20 +0100},
Doi = {https://doi.org/10.1016/0009-2614(93)80061-S},
Title = {{Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory}},
Author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Van Dam, H. J. J. and Wang, D. and Nieplocha, J. and Apra, E. and Windus, T. L. and de Jong, W. A.},
Doi = {10.1016/j.cpc.2010.04.018},
Issn = {0010-4655},
Journal = {Comput. Phys. Commun.},
Month = {Sep},
Number = {9},
Pages = {1477--1489},
Publisher = {North-Holland},
Title = {{NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations}},
Author = {Peng, Chong and Calvin, Justus A. and Pavo{\ifmmode\check{s}\else\v{s}\fi}evi{\ifmmode\acute{c}\else\'{c}\fi}, Fabijan and Zhang, Jinmei and Valeev, Edward F.},
Doi = {10.1021/acs.jpca.6b10150},
Issn = {1089-5639},
Journal = {J. Phys. Chem. A},
Month = {Dec},
Number = {51},
Pages = {10231--10244},
Publisher = {American Chemical Society},
Title = {{Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework}},
Author = {Kristensen, Kasper and Kj{\ae}rgaard, Thomas and H{\o}yvik, Ida-Marie and Ettenhuber, Patrick and J{\o}rgensen, Poul and Jansik, Branislav and Reine, Simen and Jakowski, Jacek},
Doi = {10.1080/00268976.2013.783941},
Issn = {0026-8976},
Journal = {Mol. Phys.},
Month = {Jul},
Number = {9-11},
Pages = {1196--1210},
Publisher = {Taylor {\&} Francis},
Title = {{The divide{\textendash}expand{\textendash}consolidate MP2 scheme goes massively parallel}},
Author = {Kim, Jeongnim and Baczewski, Andrew D. and Beaudet, Todd D. and Benali, Anouar and Bennett, M. Chandler and Berrill, Mark A. and Blunt, Nick S. and Borda, Edgar Josu{\ifmmode\acute{e}\else\'{e}\fi} Landinez and Casula, Michele and Ceperley, David M. and Chiesa, Simone and Clark, Bryan K. and Iii, Raymond C. Clay and Delaney, Kris T. and Dewing, Mark and Esler, Kenneth P. and Hao, Hongxia and Heinonen, Olle and Kent, Paul R. C. and Krogel, Jaron T. and Kyl{\ifmmode\ddot{a}\else\"{a}\fi}np{\ifmmode\ddot{a}\else\"{a}\fi}{\ifmmode\ddot{a}\else\"{a}\fi}, Ilkka and Li, Ying Wai and Lopez, M. Graham and Luo, Ye and Malone, Fionn D. and Martin, Richard M. and Mathuriya, Amrita and McMinis, Jeremy and Melton, Cody A. and Mitas, Lubos and Morales, Miguel A. and Neuscamman, Eric and Parker, William D. and Flores, Sergio D. Pineda and Romero, Nichols A. and Rubenstein, Brenda M. and Shea, Jacqueline A. R. and Shin, Hyeondeok and Shulenburger, Luke and Tillack, Andreas F. and Townsend, Joshua P. and Tubman, Norm M. and Van Der Goetz, Brett and Vincent, Jordan E. and Yang, D. ChangMo and Yang, Yubo and Zhang, Shuai and Zhao, Luning},
Doi = {10.1088/1361-648x/aab9c3},
Issn = {0953-8984},
Journal = {J. Phys.: Condens. Matter},
Month = {Apr},
Number = {19},
Pages = {195901},
Publisher = {IOP Publishing},
Title = {{QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids}},
Author = {Snyder, James W. and Hohenstein, Edward G. and Luehr, Nathan and Mart{\ifmmode\acute{\imath}\else\'{\i}\fi}nez, Todd J.},
Doi = {10.1063/1.4932613},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {15},
Pages = {154107},
Publisher = {American Institute of Physics},
Title = {{An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units}},
Title = {{New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node}},
