author = {Li,Chenyang and Evangelista,Francesco A.},
date-added = {2022-03-17 18:25:45 +0100},
date-modified = {2022-03-17 18:25:59 +0100},
doi = {10.1063/5.0059362},
journal = {J. Chem. Phys.},
number = {11},
pages = {114111},
title = {Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics},
volume = {155},
year = {2021},
bdsk-url-1 = {https://doi.org/10.1063/5.0059362}}
@article{Li_2018,
author = {Li,Chenyang and Evangelista,Francesco A.},
date-added = {2022-03-17 18:24:46 +0100},
date-modified = {2022-03-17 18:25:16 +0100},
doi = {10.1063/1.5019793},
journal = {J. Chem. Phys.},
number = {12},
pages = {124106},
title = {Driven similarity renormalization group for excited states: A state-averaged perturbation theory},
volume = {148},
year = {2018},
bdsk-url-1 = {https://doi.org/10.1063/1.5019793}}
@article{Li_2017,
author = {Li,Chenyang and Evangelista,Francesco A.},
date-added = {2022-03-17 18:23:18 +0100},
date-modified = {2022-03-17 18:23:50 +0100},
doi = {10.1063/1.4979016},
journal = {J. Chem. Phys.},
number = {12},
pages = {124132},
title = {Driven similarity renormalization group: Third-order multireference perturbation theory},
volume = {146},
year = {2017},
bdsk-url-1 = {https://doi.org/10.1063/1.4979016}}
@article{Yanai_2007,
author = {Yanai,Takeshi and Chan,Garnet Kin-Lic},
date-added = {2022-03-17 18:22:09 +0100},
date-modified = {2022-03-17 18:22:23 +0100},
doi = {10.1063/1.2761870},
journal = {J. Chem. Phys.},
number = {10},
pages = {104107},
title = {Canonical transformation theory from extended normal ordering},
volume = {127},
year = {2007},
bdsk-url-1 = {https://doi.org/10.1063/1.2761870}}
@article{Loos_2021c,
author = {Loos, Pierre-Fran{\c c}ois and Comin, Massimiliano and Blase, Xavier and Jacquemin, Denis},
date-added = {2022-03-17 17:53:12 +0100},
date-modified = {2022-03-17 17:53:32 +0100},
doi = {10.1021/acs.jctc.1c00226},
journal = {J. Chem. Theory Comput.},
number = {6},
pages = {3666-3686},
title = {Reference Energies for Intramolecular Charge-Transfer Excitations},
abstract = {A new method for evaluating one-particle coupling coefficients in a general configuration interaction calculation is presented. Through repeated application and use of resolutions of the identity, two-, three- and four-body coupling coefficients and density matrices may be built in a simple and efficient way. The method is therefore of use in both multiconfiguration SCF (MC SCF) and multireference configuration interaction (MRCI) calculations. Examples show that the approach is efficient for both these applications.},
author = {Peter J. Knowles and Hans-Joachim Werner},
date-added = {2022-03-17 17:36:24 +0100},
date-modified = {2022-03-17 17:36:40 +0100},
doi = {https://doi.org/10.1016/0009-2614(88)87412-8},
journal = {Chem. Phys. Lett.},
number = {6},
pages = {514-522},
title = {An efficient method for the evaluation of coupling coefficients in configuration interaction calculations},
abstract = {Complete active space self-consistent field theory (CASSCF) calculations and subsequent second-order perturbation theory treatment (CASPT2) are discussed in the evaluation of the spin-states energy difference (ΔHelec) of a series of seven spin crossover (SCO) compounds. The reference values have been extracted from a combination of experimental measurements and DFT+U calculations, as discussed in a recent article (Vela et al., Phys Chem Chem Phys 2015, 17, 16306). It is definitely proven that the critical IPEA parameter used in CASPT2 calculations of ΔHelec, a key parameter in the design of SCO compounds, should be modified with respect to its default value of 0.25 a.u. and increased up to 0.50 a.u. The satisfactory agreement observed previously in the literature might result from an error cancellation originated in the default IPEA, which overestimates the stability of the HS state, and the erroneous atomic orbital basis set contraction of carbon atoms, which stabilizes the LS states. {\copyright} 2015 Wiley Periodicals, Inc.},
author = {Vela, Sergi and Fumanal, Maria and Ribas-Ari{\~n}o, Jordi and Robert, Vincent},
author = {Rudavskyi,Andrii and Sousa,Carmen and de Graaf,Coen and Havenith,Remco W. A. and Broer,Ria},
date-added = {2022-03-17 17:13:51 +0100},
date-modified = {2022-03-17 17:14:05 +0100},
doi = {10.1063/1.4875695},
eprint = {https://doi.org/10.1063/1.4875695},
journal = {J. Chem. Phys.},
number = {18},
pages = {184318},
title = {Computational Approach to the Study of Thermal Spin Crossover Phenomena},
url = {https://doi.org/10.1063/1.4875695},
volume = {140},
year = {2014},
bdsk-url-1 = {https://doi.org/10.1063/1.4875695}}
@article{Daku_2012,
author = {Lawson Daku, Lat{\'e}vi Max and Aquilante, Francesco and Robinson, Timothy W. and Hauser, Andreas},
date-added = {2022-03-17 17:13:29 +0100},
date-modified = {2022-03-17 17:13:42 +0100},
doi = {10.1021/ct300592w},
eprint = {https://doi.org/10.1021/ct300592w},
journal = {J. Chem. Theory Comput.},
number = {11},
pages = {4216--4231},
title = {Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)$_6$]$^{2+}$ (M = Fe, Co)},
url = {https://doi.org/10.1021/ct300592w},
volume = {8},
year = {2012},
bdsk-url-1 = {https://doi.org/10.1021/ct300592w}}
@article{Kepenekian_2009,
author = {Kepenekian,Mika{\"e}l and Robert,Vincent and Le Guennic,Boris},
date-added = {2022-03-17 17:13:14 +0100},
date-modified = {2022-03-17 17:13:29 +0100},
doi = {10.1063/1.3211020},
eprint = {https://doi.org/10.1063/1.3211020},
journal = {J. Chem. Phys.},
number = {11},
pages = {114702},
title = {What Zeroth-Order Hamiltonian for CASPT2 Adiabatic Energetics of Fe(II)N$_6$ Architectures?},
url = {https://doi.org/10.1063/1.3211020},
volume = {131},
year = {2009},
bdsk-url-1 = {https://doi.org/10.1063/1.3211020}}
@article{Suaud_2009,
author = {Suaud, Nicolas and Bonnet, Marie-Laure and Boilleau, Corentin and Lab{\`e}guerie, Pierre and Guih{\'e}ry, Nathalie},
date-added = {2022-03-17 17:12:58 +0100},
date-modified = {2022-03-17 17:13:05 +0100},
doi = {10.1021/ja805626s},
eprint = {https://doi.org/10.1021/ja805626s},
journal = {J. Am. Chem. Soc.},
number = {2},
pages = {715-722},
title = {Light-Induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level},
url = {https://doi.org/10.1021/ja805626s},
volume = {131},
year = {2009},
bdsk-url-1 = {https://doi.org/10.1021/ja805626s}}
@article{Pierloot_2008,
author = {Pierloot,Kristine and Vancoillie,Steven},
date-added = {2022-03-17 17:12:41 +0100},
date-modified = {2022-03-17 17:12:47 +0100},
doi = {10.1063/1.2820786},
eprint = {https://doi.org/10.1063/1.2820786},
journal = {J. Chem. Phys.},
number = {3},
pages = {034104},
title = {Relative Energy of the High-($^5T_{2g}$) and Low-($^1A_{1g}$) Spin states of the Ferrous Complexes [Fe(L)(NHS$_4$)]: CASPT2 versus Density Functional Theory},
url = {https://doi.org/10.1063/1.2820786},
volume = {128},
year = {2008},
bdsk-url-1 = {https://doi.org/10.1063/1.2820786}}
@article{Pierloot_2006,
author = {Pierloot,Kristine and Vancoillie,Steven},
date-added = {2022-03-17 17:12:20 +0100},
date-modified = {2022-03-17 17:12:34 +0100},
doi = {10.1063/1.2353829},
eprint = {https://doi.org/10.1063/1.2353829},
journal = {J. Chem. Phys.},
number = {12},
pages = {124303},
title = {Relative Energy of the High-($^5T_{2g}$) and low-($^1A_{1g}$) Spin States of [Fe(H$_2$O)$_6$]$^{2+}$, [Fe(NH$_3$)$_6$]$^{2+}$, and [Fe(bpy)$_3$]$^{2+}$: CASPT2 \emph{versus} Density Functional Theory},
url = {https://doi.org/10.1063/1.2353829},
volume = {125},
year = {2006},
bdsk-url-1 = {https://doi.org/10.1063/1.2353829}}
@article{Silva-Junior_2008,
author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
date-added = {2022-03-17 15:19:55 +0100},
date-modified = {2022-03-17 15:20:01 +0100},
journal = JCP,
pages = {104103},
title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
volume = 129,
year = 2008}
@article{Faber_2013,
author = {Faber, C. and Boulanger, P. and Duchemin, I. and Attaccalite, C. and Blase, X.},
date-added = {2022-03-17 15:19:01 +0100},
date-modified = {2022-03-17 15:19:10 +0100},
doi = {http://dx.doi.org/10.1063/1.4830236},
journal = {J. Chem. Phys.},
number = {19},
pages = {194308},
title = {Many-Body Greens Function GW and Bethe-Salpeter Study of the Optical Excitations in a Paradigmatic Model Dipeptide},
author = {Peach, M. J. G. and Benfield, P. and Helgaker, T. and Tozer, D. J.},
date-added = {2022-03-17 15:18:46 +0100},
date-modified = {2022-03-17 15:18:55 +0100},
journal = JCP,
pages = {044118},
title = {Excitation Energies in Density Functional Theory: an Evaluation and a Diagnostic Test},
volume = 128,
year = 2008}
@article{Burcl0_2002,
abstract = {Excited states of furan and pyrrole were studied by time-dependent density functional theory. The effect of basis set and density functional on the vertical excitation energies was investigated. Energy gradients and dipole moments were evaluated analytically. Stationary points on the lowest excited states were determined. Harmonic frequencies and (v′=0←v=0) excitation energies were evaluated. Many of the results agree well with the experimental values available as well as most recent theoretical ab initio values, but there remain discrepancies in the valence states. The dipole moments of many excited states show a large variation with the basis set and functional; this is due to the fact that the states have an extremely large polarisability.},
author = {Rudolf Burcl and Roger D. Amos and Nicholas C. Handy},
date-added = {2022-03-17 15:18:31 +0100},
date-modified = {2022-03-17 15:18:39 +0100},
doi = {https://doi.org/10.1016/S0009-2614(02)00122-7},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {1},
pages = {8--18},
title = {Study of Excited States of Furan and Pyrrole by Time-Dependent Density Functional Theory},
title = {Excitation Energies of Benzene from Kohn-Sham Theory},
volume = {20},
year = {1999}}
@article{Serrano-Andres_2005,
abstract = {The present contribution contains an overview of quantum-chemical methods and strategies to compute and interpret spectroscopic and photochemical phenomena in molecular systems. The state of the art for the quantum chemistry of the excited state is reviewed, focusing in the advantages and disadvantages of the most commonly employed computational methods, from the single configurational procedures like CI-Singles (CIS), propagator approaches, and Coupled-Cluster (CC) techniques, to the more sophisticated multiconfigurational treatments, with particular emphasis on perturbation theory, the CASPT2 approach. Also, a short summary on the performance, lights, and shadows of the popular TDDFT methods is included. The role of the differential correlation effects on quantum-chemical calculations is analyzed, especially for the location of potential energy surface crossings. The contribution finally addresses the importance that theoretical constructs as conical and non-conical intersections play in non-adiabatic photochemistry. The nice photochemistry of cytosine is used as an illustrative example of theoretical photochemistry, a continuously expanding field of research.},
author = {Luis Serrano-Andr\'{e}s and Manuela Merch\'{a}n},
date-added = {2022-03-17 15:17:55 +0100},
date-modified = {2022-03-17 15:18:04 +0100},
doi = {https://doi.org/10.1016/j.theochem.2005.03.020},
abstract = { Abstract Applications of the Complete Active Space (CAS) SCF method in conjunction with multiconfigurational second-order perturbation theory (CASPT2) in electronic spectroscopy of organic molecules are reviewed. Since the first applications in spectroscopy were performed at the beginning of the present decade, the CASSCF/CASPT2 method has been used to study electronic spectra of a large number of compounds. The experience gained from this global investigation is illustrated in the present contribution through several examples. In most cases, the CASSCF reference function does characterize with sufficient accuracy the states of interest, which supports the use of a single reference perturbation theory in spectroscopic studies of organic systems. The CASSCF/CASPT2 method is capable of yielding accurate results for relative energies and other properties of excited states, provided that flexible one-electron basis sets are used and an appropriate active space can be chosen. The overall accuracy of the approach is high. The excitation energies are usually found to be within $\pm$0.2 eV of the available experimental energies for correctly assigned transitions. The review covers some of the most recent applications in the spectroscopy of organic compounds: absorption spectrum of free base porphin employing an extended treatment; vertical, nonvertical, and emission energies of long polyenals; spectra of trans- and cis-stilbene together with an analysis of certain static aspects of the photo-induced isomerization process; absorption spectra of purine DNA base monomers and related compounds, and analysis of the spectroscopic features of polypeptides based on intra- and interpeptide charge transfer transitions. In addition, the electronic spectra of organic compounds with interacting double bonds are rationalized. These studies either confirm existing experimental assignments or lead to new predictions and a novel understanding of the electronic spectra of the corresponding organic molecules. },
author = {Merchan, Manuela and Serrano-Andr\'{e}s,Luis and Roos, Bjorn O},
booktitle = {Recent Advances in Multireference Methods},
date-added = {2022-03-17 15:16:10 +0100},
date-modified = {2022-03-17 15:21:23 +0100},
doi = {10.1142/9789812812186_0006},
pages = {161--195},
publisher = {World Scientific},
series = {Recent Advances in Computational Chemistry},
title = {Multiconfigurational Perturbation Theory Applied to Excited States of Organic Compounds},
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 = {2022-03-17 15:13:13 +0100},
date-modified = {2022-03-17 15:13:54 +0100},
doi = {https://doi.org/10.1016/0009-2614(93)80061-S},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {1},
pages = {125--134},
title = {A Theoretical Study of the Electronic Spectrum of Thiophene},
abstract = {The vertical electronic spectrum of furan is investigated by second and third-order multireference perturbation theory (NEVPT). The excitation energies of the three lowest-energy valence states, as well as the 3l Rydberg states are reported. The effects of the size of the active space and the valence--Rydberg mixing are discussed. The application of the quasi-degenerate NEVPT approach has proved to be necessary in order to handle the consistent valence--Rydberg interactions occurring for the two 1A1+and1B2+ valence states. For the three valence states and the low-lying Rydberg states, the computed excitation energies agree with those computed in the more recent high-level theoretical studies.},
author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia},
date-added = {2022-03-16 21:26:36 +0100},
date-modified = {2022-03-16 21:27:06 +0100},
doi = {10.1016/j.cplett.2006.06.009},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {445-451},
title = {An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan},
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 = {2022-03-16 21:25:03 +0100},
date-modified = {2022-03-16 21:26:59 +0100},
doi = {10.1016/j.cplett.2006.03.011},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {522-528},
title = {The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study},
abstract = {Abstract Multiconfigurational second-order perturbation theory is tested for the calculation of molecular structure and binding energies. The scheme is based on the Complete Active Space (CAS) SCF method, which gives a proper description of the major features in the electronic structure, independent of its complexity, accounts for all near degeneracy effects, and includes full orbital relaxation. Remaining dynamic electron correlation effects are in a subsequent step added using second-order perturbation theory with the CASSCF wave function as the reference state (CASPT2). The approach is applied to the calculation of equilibrium geometry and atomization energies for 27 benchmark molecules containing first-row atoms (the ``G1'' test). Large atomic natural orbital (ANO)-type basis sets are applied (5s4p3d2f for LiF and 3s2p1d for H). It is shown that the CASSCF/CASPT2 approach is able to predict the equilibrium geometry with an accuracy better than 0.01 {\AA} for bond distances and 0$\,^{\circ}$--2$\,^{\circ}$ for bond angles. Calculated atomization energies are underestimated with between 3 and 6 kcal/mol times the number of extra electron pairs formed. The error in the heat of reaction for a number of isogyric reaction (no difference in number of pairs) varies between −2.5 and +1.0 kcal/mol. The same type of accuracy is obtained in calculations for excited states. The molecules B2, C2, FO, FOO, and FOOF have also been studied. Results for the first three molecules are in accordance with those of the benchmark molecules. The FO bond distance in FOO is predicted to be 0.02 {\AA} longer than experiment. The heat of formation for FOO is computed to be 2.9 kcal/mol with an uncertainty of $\pm$3 kcal/mol. Preliminary results for FOOF (obtained with a smaller basis set) indicate that the approach yields a somewhat too long FO bond distance (1.64 {\AA} compared to 1.58 {\AA} experimentally). {\copyright} 1993 John Wiley \& Sons, Inc.},
author = {Andersson, Kerstin and Roos, Bj{\"o}rn O.},
date-added = {2022-03-16 10:59:12 +0100},
date-modified = {2022-03-16 11:01:29 +0100},
doi = {https://doi.org/10.1002/qua.560450610},
journal = {Int. J. Quantum Chem.},
number = {6},
pages = {591--607},
title = {Multiconfigurational Second-Order Perturbation Theory: a Test of Geometries and Binding Energies},
abstract = {Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To account for systematic errors found in the calculation of dissociation energies{,} an empirical correction applied to the zeroth-order Hamiltonian{,} called the IPEA shift{,} was introduced in 2004. The errors were attributed to an unbalanced description of open-shell versus closed-shell electronic states and is believed to also lead to an underestimation of excitation energies. Here we show that the use of the IPEA shift is not justified and the IPEA should not be used to calculate excited states{,} at least for organic chromophores. This conclusion is the result of three extensive analyses. Firstly{,} we survey the literature for excitation energies of organic molecules that have been calculated with the unmodified CASPT2 method. We find that the excitation energies of 356 reference values are negligibly underestimated by 0.02 eV. This value is an order of magnitude smaller than the expected error based on the calculation of dissociation energies. Secondly{,} we perform benchmark full configuration interaction calculations on 137 states of 13 di- and triatomic molecules and compare the results with CASPT2. Also in this case{,} the excited states are underestimated by only 0.05 eV. Finally{,} we perform CASPT2 calculations with different IPEA shift values on 309 excited states of 28 organic small and medium-sized organic chromophores. We demonstrate that the size of the IPEA correction scales with the amount of dynamical correlation energy (and thus with the size of the system){,} and gets immoderate already for the molecules considered here{,} leading to an overestimation of the excitation energies. It is also found that the IPEA correction strongly depends on the size of the basis set. The dependency on both the size of the system and of the basis set{,} contradicts the idea of a universal IPEA shift which is able to compensate for systematic CASPT2 errors in the calculation of excited states.},
author = {Zobel, J. Patrick and Nogueira, Juan J. and Gonzalez, Leticia},
author = {Schapiro, Igor and Sivalingam, Kantharuban and Neese, Frank},
date-added = {2022-03-16 10:55:07 +0100},
date-modified = {2022-03-16 11:01:10 +0100},
doi = {10.1021/ct400136y},
journal = {J. Chem. Theory Comput.},
number = {8},
pages = {3567--3580},
title = {Assessment of $n$-Electron Valence State Perturbation Theory for Vertical Excitation Energies},
volume = {9},
year = {2013},
bdsk-url-1 = {https://doi.org/10.1021/ct400136y}}
@article{Sarka_2022,
author = {R. Sarka and P. F. Loos and M. Boggio-Pasqua and D. Jacquemin.},
date-added = {2022-03-16 10:53:25 +0100},
date-modified = {2022-03-16 10:54:12 +0100},
journal = {J. Chem. Theory Comput.},
pages = {in press},
title = {Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies,},
year = {2022}}
@article{Roos_1996,
abstract = {Multiconfigurational second-order perturbation theory (CASPT2) with a level shift technique used to reduce the effect of intruder states has been tested for applications in electronic spectroscopy. The following molecules have been studied: formamide, adenine, stilbene, Ni(CO)4, and a model compound for the active site in the blue copper protein plastocyanin, Cu(Im)2(SH)(SH2)+. The results show that the level shift technique can be used to remove the effects of the intruder states in all these molecules. In some cases a drift in the energies as a function of the level shift is observed, which however is small enough that the normal error bar for CASPT2 excitation energies (≈ 0.3 eV) still holds.},
author = {Bj{\"o}rn O. Roos and Kerstin Andersson and Markus P. F{\"u}lscher and Luis Serrano-Andr{\'e}s and Kristine Pierloot and Manuela Merch{\'a}n and Vicent Molina},
date-added = {2022-03-16 10:52:10 +0100},
date-modified = {2022-03-16 10:52:34 +0100},
doi = {10.1016/S0166-1280(96)80039-X},
journal = {J. Mol. Struct. (THEOCHEM)},
pages = {257-276},
title = {Applications of level shift corrected perturbation theory in electronic spectroscopy},
abstract = {A level shift technique is suggested for removal of intruder states in multiconfigurational second-order perturbation theory (CASPT2). The first-order wavefunction is first calculated with a level shift parameter large enough to remove the intruder states. The effect of the level shift on the second-order energy is removed by a back correction technique (the LS correction). It is shown that intruder states are removed with little effect on the remaining part of the correlation energy. New potential curves have been computed for the X1Σg+ and the {\'a}{\AA}̊, ΔG12 = 535(452) cm−1, D0 = 1.54(1.44) eV. The corresponding values f{\'a}{\'a}{\'a}{\'a}{\AA}{\AA}{\AA}{\AA}{\AA}{\AA}̊, ΔG12 = 667(574) cm−1, Te = 1.79(1.76) eV.},
author = {Bj{\"o}rn O. Roos and Kerstin Andersson},
date-added = {2022-03-16 10:25:48 +0100},
date-modified = {2022-03-16 10:25:53 +0100},
doi = {https://doi.org/10.1016/0009-2614(95)01010-7},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {2},
pages = {215--223},
title = {Multiconfigurational Perturbation Theory with Level Shift --- the Cr$_2$ Potential Revisited},
abstract = {Abstract Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled third-order energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS--MP2, SCSN--MP2 and SCS(MI)--MP2. In particular, a very balanced treatment of hydrogen-bonded compared to stacked complexes is achieved with MP2.5. The main advantage of the approach is that it employs only a single empirical parameter and is thus biased by two rigorously defined, asymptotically correct ab-initio methods, MP2 and MP3. The method is proposed as an accurate but computationally feasible alternative to CCSD(T) for the computation of the properties of various kinds of non-covalently bound systems.},
author = {Pito{\v n}{\'a}k, Michal and Neogr{\'a}dy, Pavel and {\v C}ern{\'y}, Ji{\v r}{\'\i} and Grimme, Stefan and Hobza, Pavel},
date-added = {2022-03-16 09:42:20 +0100},
date-modified = {2022-03-16 11:09:20 +0100},
doi = {10.1002/cphc.200800718},
journal = {ChemPhysChem},
number = {1},
pages = {282--289},
title = {Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data},
abstract = {The complete active space (CAS) SCF method in conjunction with multiconfigurational second-order perturbation theory (CASPT2) has been used to study the electronic spectra of a large number of molecules. The wave functions and the transition properties are computed at the CASSCF level, while dynamic correlation contributions to the excitation energies are obtained through the perturbation treatment. The methods yield energies, which are accurate to at least 0.2 eV, except in a few cases, where the CASSCF reference function does not characterize the electronic state with sufficient accuracy. The applications comprise: the polyenes from ethene to octatetraene (cis- and trans-forms); a number of cyclic pentadienes; norbornadiene; benzene, phenol, phosphabenzene, and the azabenzenes; free base porphin; and the nucleic acid base monomers cytosine, uracil, thymine, and guanine. Finally, the photochemistry of the molecules aminobenzonitrile (ABN) and dimethylaminobenzonitrile (DMABN) has also been studied, in particular the double fluorescence that occurs in DMABN. Taken together these studies comprise large amounts of new spectroscopic data of high accuracy, which either confirm existing assignments of experimental data or lead to new predictions and qualitative as well as quantitative understanding of a large number of electronic spectra. Most studies are restricted to ground state geometries (vertical energies), but in a few cases (octatetraene, ABN, and DMABN) also excited state geometries have been determined, thus yielding 0-0 transition energies and emission spectroscopic data.},
address = {Dordrecht},
author = {Roos, Bj{\"o}rn O. and F{\"u}lscher, Markus and Malmqvist, Per-{\AA}ke and Merch{\'a}n, Manuela and Serrano-Andr{\'e}s, Luis},
booktitle = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
date-added = {2022-03-16 09:39:40 +0100},
date-modified = {2022-03-16 10:25:56 +0100},
doi = {10.1007/978-94-011-0193-6_8},
isbn = {978-94-011-0193-6},
pages = {357--438},
publisher = {Springer Netherlands},
title = {Theoretical Studies of the Electronic Spectra of Organic Molecules},
abstract = {A new one-particle zeroth-order Hamiltonian is proposed for perturbation theory with a complete active space self-consistent field (CASSCF) reference function. With the new partitioning of the Hamiltonian, reference functions dominated by a closed-shell configuration, on one hand, and an open-shell configuration, on the other hand, are treated in similar and balanced ways. This leads to a better description of excitation energies and dissociation energies. The new zeroth-order Hamiltonian has been tested on CH2, SiH2, NH2, CH3, N2, NO, and O2, for which full configuration interaction (FCI) results are available. Further, excitation energies and dissociation energies for the N2 molecule have been compared to corresponding multireference (MR) CI results. Finally, the dissociation energies for a large number of benchmark molecules containing first-row atoms (the ``G1'' test) have been compared to experimental data. The computed excitation energies compare very well with the corresponding FCI and MRCI values. In most cases the errors are well below 1 kcal/mol. The dissociation energies, on the other hand, are in general improved in the new treatment but have a tendency to be overestimated when compared to other more accurate methods.},
author = {Andersson, K.},
date-added = {2022-03-16 09:39:02 +0100},
date-modified = {2022-03-16 09:39:10 +0100},
doi = {10.1007/BF01113860},
journal = {Theor. Chim. Acta},
pages = {31--46},
title = {Different Forms of the Zeroth-Order Hamiltonian in Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function},
abstract = {The potential energy curve of the Cr2 ground state has been obtained by multiconfigurational second-order perturbation theory. In this study 6--8 singularities appear in the potential curve for bond distances ranging from 1.5 to 2.2 {\AA}. However, these singularities are weak enough to allow the determination of approximate spectroscopic constants. By employing a large atomic natural orbital (ANO) basis set of the size 8s7p6d4f and by including 3s, 3p correlation effects and relativistic corrections, the following values were obtained (experimental data within parentheses): equilibrium bond length re = 1.71 {\AA} (1.68 {\AA}), harmonic vibrational frequency ωe = 625 cm−1 (481 cm−1) and dissociation energy D0 = 1.54 eV (1.44$\pm$0.06 eV).},
author = {K. Andersson and B.O. Roos and Malmqvist, Per Aake. and P.-O. Widmark},
date-added = {2022-03-16 09:37:59 +0100},
date-modified = {2022-03-16 09:38:05 +0100},
doi = {https://doi.org/10.1016/0009-2614(94)01183-4},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {391--397},
title = {The Cr$_2$ Potential Energy Curve Studied with Multiconfigurational Second-Order Perturbation Theory},
abstract = {A multireference M{\o}ller---Plesset method is derived. The state-specific nondynamical correlation is accounted for by the MCSCF theory and the transferable dynamical correlation is estimated by the M{\o}ller---Plesset perturbation theory. There is a very close parallel between the standard single reference M{\o}ller---Plesset theory and the present multireference version. The method has been implemented at the second-order for 2-configuration MCSCF wavefunctions in which only two electrons are correlated. Potential curves for H2, HF and F2 molecules agree well with the full or near-full CI results.},
author = {K. Hirao},
date-added = {2022-03-16 09:36:30 +0100},
date-modified = {2022-03-16 09:36:43 +0100},
doi = {https://doi.org/10.1016/0009-2614(92)85354-D},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {374--380},
title = {Multireference M{\o}ller---Plesset Method},
author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
date-added = {2022-03-16 09:35:17 +0100},
date-modified = {2022-03-16 09:35:24 +0100},
doi = {10.1063/1.1515317},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = nov,
number = {20},
pages = {9138-9153},
shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory},
title = {{\emph{N}}-Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
volume = {117},
year = {2002},
bdsk-url-1 = {https://doi.org/10.1063/1.1515317}}
@article{Ghigo_2004,
abstract = {A new shifted zeroth-order Hamiltonian is presented, which will be used in second-order multiconfigurational perturbation theory (CASPT2). The new approximation corrects for the systematic error of the original formulation, which led to an relative overestimate of the correlation energy for open shell system, resulting in too small dissociation and excitation energies. Errors in the De values for 49 diatomic molecules have been reduced with more than 50%. Calculations on excited states of the N2 and benzene molecules give a similar improvement.},
author = {Giovanni Ghigo and Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist},
date-added = {2022-03-16 09:33:17 +0100},
date-modified = {2022-03-16 09:33:26 +0100},
doi = {https://doi.org/10.1016/j.cplett.2004.08.032},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {1},
pages = {142--149},
title = {A Modified Definition of the Zeroth-Order Hamiltonian in Multiconfigurational Perturbation Theory (CASPT2)},
author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
date-added = {2022-03-16 09:28:44 +0100},
date-modified = {2022-03-16 09:28:44 +0100},
doi = {10.1063/1.4892418},
file = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = aug,
number = {6},
pages = {064113},
shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules},
title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking},
volume = {141},
year = {2014},
bdsk-url-1 = {https://doi.org/10.1063/1.4892418}}
@article{Trofimov_2006,
author = {Trofimov, A.B. and Krivdina, I.L. and Weller, J. and Schirmer, J.},
shorttitle = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach},
title = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: {{Comparison}} with Full Configuration Interaction and Coupled Cluster Results},
title = {New Approach to the One-Particle {{Green}}'s Function for Finite {{Fermi}} Systems},
volume = {28},
year = {1983}}
@article{Trofimov_1997,
abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three π-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.},
author = {A.B. Trofimov and J. Schirmer},
date-added = {2022-03-16 09:25:00 +0100},
date-modified = {2022-03-16 09:25:00 +0100},
doi = {https://doi.org/10.1016/S0301-0104(96)00303-5},
issn = {0301-0104},
journal = {Chem. Phys.},
number = {2},
pages = {153--170},
title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest π-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other π-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.},
author = {A.B. Trofimov and J. Schirmer},
date-added = {2022-03-16 09:25:00 +0100},
date-modified = {2022-03-16 09:25:00 +0100},
doi = {https://doi.org/10.1016/S0301-0104(97)00256-5},
issn = {0301-0104},
journal = {Chem. Phys.},
number = {2},
pages = {175--190},
title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).},
author = {A. Barth and J. Schirmer},
date-added = {2022-03-16 09:25:00 +0100},
date-modified = {2022-03-16 09:25:00 +0100},
doi = {10.1088/0022-3700/18/5/008},
journal = {J. Phys. B: At. Mol. Phys.},
month = {mar},
number = {5},
pages = {867--885},
publisher = {{IOP} Publishing},
title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method},
author = {Damour,Yann and V{\'e}ril,Micka{\"e}l and Kossoski,F{\'a}bris and Caffarel,Michel and Jacquemin,Denis and Scemama,Anthony and Loos,Pierre-Fran{\c c}ois},
date-added = {2022-03-16 09:15:27 +0100},
date-modified = {2022-03-16 09:15:41 +0100},
doi = {10.1063/5.0065314},
journal = {J. Chem. Phys.},
number = {13},
pages = {134104},
title = {Accurate full configuration interaction correlation energy estimates for five- and six-membered rings},
volume = {155},
year = {2021},
bdsk-url-1 = {https://doi.org/10.1063/5.0065314}}
@article{Leininger_2000,
author = {Leininger,Matthew L. and Allen,Wesley D. and Schaefer,Henry F. and Sherrill,C. David},
date-added = {2022-03-16 09:02:59 +0100},
date-modified = {2022-03-16 09:02:59 +0100},
doi = {10.1063/1.481764},
journal = {J. Chem. Phys.},
number = {21},
pages = {9213-9222},
title = {Is Mo/ller--Plesset perturbation theory a convergent ab initio method?},
volume = {112},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1063/1.481764}}
@article{Goodson_2000a,
author = {Goodson,David Z.},
date-added = {2022-03-16 09:02:51 +0100},
date-modified = {2022-03-16 09:02:51 +0100},
doi = {10.1063/1.481044},
journal = {J. Chem. Phys.},
pages = {4901-4909},
title = {Convergent summation of M{\o}ller--Plesset perturbation theory},
volume = {112},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1063/1.481044}}
@article{Goodson_2000b,
author = {Goodson,David Z.},
date-added = {2022-03-16 09:02:51 +0100},
date-modified = {2022-03-16 09:02:51 +0100},
doi = {10.1063/1.1318740},
journal = {J. Chem. Phys.},
pages = {6461-6464},
title = {A summation procedure that improves the accuracy of the fourth-order Mo/ller--Plesset perturbation theory},
volume = {113},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1063/1.1318740}}
@incollection{Goodson_2004,
author = {Goodson, David Z. and Sergeev, Alexey V.},
booktitle = {Adv. Quantum Chem.},
date-added = {2022-03-16 09:02:51 +0100},
date-modified = {2022-03-16 09:02:51 +0100},
doi = {10.1016/S0065-3276(04)47011-7},
pages = {193--208},
publisher = {Academic Press},
title = {Singularity Structure of {M{\o}ller-Plesset Perturbation Theory}},
abstract = {The Schr{\"o}dinger equation for an atom or molecule includes parameters, such as bond lengths or nuclear charges, and the resulting energy eigenvalue can be treated as a function with the parameter values as continuous variables. Analysis of singular points of this function, at nonphysical parameter values, can explain and predict the success or failure of quantum chemical calculation methods. An introduction to the theory of singularities in functions of a complex variable is presented and examples of applications to quantum chemistry are described, including the calculation of molecular potential energy curves, the theoretical description of ionization, and the summation of perturbation theories.},
author = {David Z. Goodson},
booktitle = {Mathematical Physics in Theoretical Chemistry},
date-added = {2022-03-16 09:02:51 +0100},
date-modified = {2022-03-16 09:02:51 +0100},
doi = {https://doi.org/10.1016/B978-0-12-813651-5.00009-7},
editor = {S.M. Blinder and J.E. House},
isbn = {978-0-12-813651-5},
keywords = {Singularities, Avoided crossings, Quadratic approximants, Molecular potential energy curves, Ionization, Finite-size scaling, Perturbation theory, Series summation},
pages = {295 - 325},
publisher = {Elsevier},
series = {Developments in Physical {\&} Theoretical Chemistry},
title = {Chapter 9 - Singularity analysis in quantum chemistry},
author = {Olsen, Jeppe and Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.472352},
journal = {J. Chem. Phys.},
pages = {5082--5090},
title = {Surprising cases of divergent behavior in {M{\o}ller-Plesset} perturbation theory},
volume = {105},
year = {1996},
bdsk-url-1 = {https://doi.org/10.1063/1.472352}}
@article{Olsen_2000,
author = {Olsen, Jeppe and J{\o}rgensen, Poul and Helgaker, Trygve and Christiansen, Ove},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.481611},
journal = {J. Chem. Phys.},
pages = {9736--9748},
title = {Divergence in {M{\o}ller-Plesset} theory: {A} simple explanation based on a two-state model},
volume = {112},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1063/1.481611}}
@article{Olsen_2019,
author = {Olsen, Jeppe and J{\o}rgensen, Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.5110554},
journal = {J. Chem. Phys.},
number = {8},
pages = {084108},
title = {Convergence patterns and rates in two-state perturbation expansions},
volume = {151},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5110554}}
@article{Pawlowski_2019a,
author = {Paw{\l}owski,Filip and Olsen,Jeppe and J{\o}rgensen,Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.5004037},
journal = {J. Chem. Phys.},
number = {13},
pages = {134108},
title = {Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies},
volume = {150},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5004037}}
@article{Pawlowski_2019b,
author = {Paw{\l}owski,Filip and Olsen,Jeppe and J{\o}rgensen,Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.5053167},
journal = {J. Chem. Phys.},
number = {13},
pages = {134109},
title = {Cluster perturbation theory. II. Excitation energies for a coupled cluster target state},
volume = {150},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5053167}}
@article{Pawlowski_2019c,
author = {Baudin,Pablo and Paw{\l}owski,Filip and Bykov,Dmytro and Liakh,Dmitry and Kristensen,Kasper and Olsen,Jeppe and J{\o}rgensen,Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.5046935},
journal = {J. Chem. Phys.},
number = {13},
pages = {134110},
title = {Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies},
volume = {150},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5046935}}
@article{Pawlowski_2019d,
author = {Paw{\l}owski,Filip and Olsen,Jeppe and J{\o}rgensen,Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.5053622},
journal = {J. Chem. Phys.},
number = {13},
pages = {134111},
title = {Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties},
volume = {150},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5053622}}
@article{Pawlowski_2019e,
author = {Paw{\l}owski,Filip and Olsen,Jeppe and J{\o}rgensen,Poul},
date-added = {2022-03-16 09:02:07 +0100},
date-modified = {2022-03-16 09:02:07 +0100},
doi = {10.1063/1.5053627},
journal = {J. Chem. Phys.},
number = {13},
pages = {134112},
title = {Cluster perturbation theory. V. Theoretical foundation for cluster linear target states},
url = {https://doi.org/10.1063/1.5053627},
volume = {150},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5053627}}
@article{Werner_2020,
author = {Werner,Hans-Joachim and Knowles,Peter J. and Manby,Frederick R. and Black,Joshua A. and Doll,Klaus and He{\ss}elmann,Andreas and Kats,Daniel and K{\"o}hn,Andreas and Korona,Tatiana and Kreplin,David A. and Ma,Qianli and Miller,Thomas F. and Mitrushchenkov,Alexander and Peterson,Kirk A. and Polyak,Iakov and Rauhut,Guntram and Sibaev,Marat},
date-added = {2022-03-15 14:43:26 +0100},
date-modified = {2022-03-15 14:43:42 +0100},
doi = {10.1063/5.0005081},
journal = {J. Chem. Phys.},
number = {14},
pages = {144107},
title = {The Molpro quantum chemistry package},
volume = {152},
year = {2020},
bdsk-url-1 = {https://doi.org/10.1063/5.0005081}}
@article{Grabarek_2016,
author = {Grabarek, Dawid and Walczak, El{\.z}bieta and Andruni{\'o}w, Tadeusz},
date-added = {2022-03-15 14:42:11 +0100},
date-modified = {2022-03-15 14:42:33 +0100},
doi = {10.1021/acs.jctc.6b00108},
journal = {J. Chem. Theory Comput.},
number = {5},
pages = {2346-2356},
title = {Assessing the Accuracy of Various Ab Initio Methods for Geometries and Excitation Energies of Retinal Chromophore Minimal Model by Comparison with CASPT3 Results},
author = {Buenker, Rj and Peyerimhoff, Sd and Butscher, W},
date-added = {2021-07-31 20:47:58 +0200},
date-modified = {2021-07-31 20:48:36 +0200},
doi = {10.1080/00268977800100581},
journal = {Mol. Phys.},
number = {3},
pages = {771-791},
title = {Applicability of multi-reference double-excitation ci (mrd-ci) method to calculation of electronic wavefunctions and comparison with related techniques},
abstract = {Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the FCI space. However, a selection criterion based on determinants alone does not ensure a spin-pure wave function. In other words, such SCI wave functions are not eigenfunctions of the {\^S}2 operator. In many situations (bond breaking, magnetic system, excited state, etc.), having a spin-adapted wave function is essential for a quantitatively correct description of the system. Here, we propose an efficient algorithm which, given an arbitrary determinant space, generates all the missing Slater determinants allowing one to obtain spin-adapted wave functions while avoiding manipulations involving configuration state functions. For example, generating all the possible determinants with 6 spin-up and 6 spin-down electrons in 12 open shells takes 21 CPU cycles per generated Slater determinant. The selection is still done with individual determinants, and one can take advantage of the basis of configuration state functions in the diagonalization of the Hamiltonian to reduce the memory footprint significantly.},
author = {Vijay Gopal Chilkuri and Thomas Applencourt and Kevin Gasperich and Pierre-Fran{\c c}ois Loos and Anthony Scemama},
date-added = {2021-07-26 11:06:54 +0200},
date-modified = {2021-07-26 11:09:39 +0200},
doi = {https://doi.org/10.1016/bs.aiq.2021.04.001},
journal = {Adv. Quantum Chem.},
pages = {in press},
publisher = {Academic Press},
title = {Spin-adapted selected configuration interaction in a determinant basis},
abstract = {We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction solver from the orbital optimization in the microiterations, and thus may be easily combined with various modern active space solvers. We also introduce efficient approximate orbital gradient and Hessian updates, and step size determination. We demonstrate its capabilities by calculating the low-lying states of the Fe(II)-porphine complex with modest resources using a density matrix renormalization group solver in a CAS(22,27) active space and a 3000 AO basis.},
author = {Qiming Sun and Jun Yang and Garnet Kin-Lic Chan},
date-added = {2021-07-21 13:05:05 +0200},
date-modified = {2021-07-21 13:05:21 +0200},
doi = {https://doi.org/10.1016/j.cplett.2017.03.004},
journal = {Chem. Phys. Lett.},
pages = {291-299},
title = {A general second order complete active space self-consistent-field solver for large-scale systems},
author = {Bozkaya,U{\u g}ur and Turney,Justin M. and Yamaguchi,Yukio and Schaefer,Henry F. and Sherrill,C. David},
date-added = {2021-07-20 16:08:28 +0200},
date-modified = {2021-07-20 16:08:40 +0200},
doi = {10.1063/1.3631129},
journal = {J. Chem. Phys.},
number = {10},
pages = {104103},
title = {Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order M{\o}ller-Plesset perturbation theory},
author = {R. H. Nobes and J. A. Pople and L. Radom and N. C. Handy and P. J. Knowles},
date-added = {2021-06-18 09:15:22 +0200},
date-modified = {2021-06-18 09:15:22 +0200},
doi = {10.1016/0009-2614(87)80545-6},
journal = {Chem. Phys. Lett.},
pages = {481},
title = {Slow convergence of the {M\oller--Plesset} perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical},
author = {Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep and Umrigar, C. J. and Chan, Garnet Kin-Lic},
date-added = {2021-06-18 05:39:07 +0200},
date-modified = {2021-06-18 05:39:21 +0200},
doi = {10.1021/acs.jctc.1c00205},
journal = {J. Chem. Theory Comput.},
number = {6},
pages = {3414-3425},
title = {Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources},
author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
date-added = {2021-05-10 08:40:20 +0200},
date-modified = {2021-05-10 08:41:09 +0200},
note = {Gaussian Inc. Wallingford CT 2009},
title = {Gaussian 09 {R}evision {E}.01}}
@article{He_1996b,
author = {He, Zhi and Cremer, Dieter},
date-added = {2021-05-06 15:48:53 +0200},
date-modified = {2021-05-06 15:49:46 +0200},
doi = {10.1002/(SICI)1097-461X(1996)59:1<31::AID-QUA4>3.0.CO;2-Y},
journal = {Int. J. Quantum Chem.},
pages = {31--55},
title = {Sixth-order many-body perturbation theory. II. Implementation and application},
abstract = {Abstract Some methods of describing electron correlation are compared from the point of view of requirements for theoretical chemical models. The perturbation approach originally introduced by M{\o}ller and Plesset, terminated at finite order, is found to satisfy most of these requirements. It is size consistent, that is, applicable to an ensemble of isolated systems in an additive manner. On the other hand, it does not provide an upper bound for the electronic energy. The independent electron-pair approximation is accurate to second order in a M{\o}ller-Plesset expansion, but inaccurate in third order. A series of variational methods is discussed which gives upper bounds for the energy, but which lacks size consistency. Finally, calculations on some small molecules using a moderately large Gaussian basis are presented to illustrate these points. Equilibrium geometries, dissociation energies, and energy separations between electronic states of different spin multiplicities are described substantially better by Moller-Plesset theory to second or third order than by Hartree-Fock theory.},
author = {Pople, John A. and Binkley, J. Stephen and Seeger, Rolf},
date-added = {2021-05-06 15:41:48 +0200},
date-modified = {2021-05-06 15:42:04 +0200},
doi = {https://doi.org/10.1002/qua.560100802},
journal = {Int. J. Quantum Chem.},
number = {S10},
pages = {1-19},
title = {Theoretical models incorporating electron correlation},
author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.3193710},
file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
issn = {0021-9606},
journal = {J. Chem. Phys.},
pages = {054106},
shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
author = {Matthews,Devin A. and Cheng,Lan and Harding,Michael E. and Lipparini,Filippo and Stopkowicz,Stella and Jagau,Thomas-C. and Szalay,P{\'e}ter G. and Gauss,J{\"u}rgen and Stanton,John F.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-06-18 13:20:28 +0200},
doi = {10.1063/5.0004837},
journal = {J. Chem. Phys.},
number = {21},
pages = {214108},
title = {Coupled-cluster techniques for computational chemistry: The CFOUR program package},
abstract = {Abstract It is demonstrated that frequency-dependent response functions can conveniently be derived from the time-averaged quasienergy. The variational criteria for the quasienergy determines the time-evolution of the wave-function parameters and the time-averaged time-dependent Hellmann--Feynman theorem allows an identification of response functions as derivatives of the quasienergy. The quasienergy therefore plays the same role as the usual energy in time-independent theory, and the same techniques can be used to obtain computationally tractable expressions for response properties, as for energy derivatives in time-independent theory. This includes the use of the variational Lagrangian technique for obtaining expressions for molecular properties in accord with the 2n+1 and 2n+2 rules. The derivation of frequency-dependent response properties becomes a simple extension of variational perturbation theory to a Fourier component variational perturbation theory. The generality and simplicity of this approach are illustrated by derivation of linear and higher-order response functions for both exact and approximate wave functions and for both variational and nonvariational wave functions. Examples of approximate models discussed in this article are coupled-cluster, self-consistent field, and second-order M{\o}ller--Plesset perturbation theory. A discussion of symmetry properties of the response functions and their relation to molecular properties is also given, with special attention to the calculation of transition- and excited-state properties.{\copyright} 1998 John Wiley \& Sons, Inc. Int J Quant Chem 68: 1--52, 1998},
author = {Christiansen, Ove and J{\o}rgensen, Poul and H\"attig, Christof},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z},
journal = {Int. J. Quantum Chem.},
pages = {1--52},
title = {Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy},
title = {On the {{Correlation Problem}} in {{Atomic}} and {{Molecular Systems}}. {{Calculation}} of {{Wavefunction Components}} in {{Ursell}}-{{Type Expansion Using Quantum}}-{{Field Theoretical Methods}}},
abstract = {The equation-of-motion coupled-cluster method (EOM-CCSD) and its quadratic CI (EOM-QCISD) variant for excited states have been implemented in the ACES II program system. Results for open- and closed-shell reference states are reported for Be, N2, CO, O2, and O3. The results show that EOM-CCSD and EOM-QCISD generally provide reliable results for electronic excitation energies, particularly when the excited state is dominated by single excitations.},
author = {Donald C. Comeau and Rodney J. Bartlett},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(93)89023-B},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {414-423},
title = {The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states},
author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1002/wcms.1172},
issn = {1759-0884},
journal = {WIREs Comput. Mol. Sci.},
pages = {269--284},
title = {The Dalton Quantum Chemistry Program System},
abstract = {The expS method (coupled cluster formalism) is extended to excited states of finite and infinite systems. We obtain equations which are formally similar to the known ground-state equations of the expS theory. The method is applicable to Fermi as well as Bose systems.},
author = {K. Emrich},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0375-9474(81)90179-2},
journal = {Nuc. Phys. A},
number = {3},
pages = {379-396},
title = {An extension of the coupled cluster formalism to excited states (I)},
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.4905528},
issn = {1089-7690},
journal = {J. Chem. Phys.},
pages = {044115},
publisher = {AIP Publishing},
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
abstract = {An analytic scheme for the calculation of frequency-dependent polarizabilities within a response-theory approach has been implemented for the use within general coupled-cluster (CC) models with arbitrary excitations in the cluster operator. Calculations for CH+ and CN demonstrate the fast convergence of the coupled-cluster approach when successively higher excitations are considered. Quadruple excitation effects on the frequency-dependent polarizabilities are found to be rather small except close to the poles.},
author = {Mih{\'a}ly K{\'a}llay and J{\"u}rgen Gauss},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/j.theochem.2006.05.021},
journal = {J. Mol. Struct. THEOCHEM},
number = {1},
pages = {71-77},
title = {Calculation of frequency-dependent polarizabilities using general coupled-cluster models},
author = {Koch, Henrik and Jensen, Hans Jorgen Aa. and Jorgensen, Poul and Helgaker, Trygve},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.458815},
journal = {J. Chem. Phys.},
pages = {3345-3350},
title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {\textsuperscript{+}} , {{CO}}, and {{H}} {\textsubscript{2}} {{O}}},
title = {The Active-Space Equation-of-Motion Coupled-Cluster Methods for Excited Electronic States: Full EOMCCSDt},
volume = {115},
year = {2001}}
@article{Krylov_2008,
abstract = { The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. },
author = {Krylov, Anna I.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1146/annurev.physchem.59.032607.093602},
journal = {Annu. Rev. Phys. Chem.},
number = {1},
pages = {433-462},
title = {Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space},
author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {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},
abstract = {Abstract The cluster-expansion approach to the correlation problem, pioneered by Cocster, K{\"u}mmel, Cizek and Paldus, is extended to calculation of static and dynamic properties of many-fermion systems. Linear, inhomogeneous equations are obtained for properties of any order. A time-dependent formulation gives frequency-dependent properties, yielding excitation energies, transition probabilities, and (possibly) life times reminiscent of Green's function methods.},
author = {Monkhorst, Hendrik J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1002/qua.560120850},
journal = {Int. J. Quantum Chem.},
pages = {421-432},
title = {Calculation of properties with the coupled-cluster method},
author = {K{\'a}llay,Mih{\'a}ly and Nagy,P{\'e}ter R. and Mester,D{\'a}vid and Rolik,Zolt{\'a}n and Samu,Gyula and Csontos,J{\'o}zsef and Cs{\'o}ka,J{\'o}zsef and Szab{\'o},P. Bern{\'a}t and Gyevi-Nagy,L{\'a}szl{\'o} and H{\'e}gely,Bence and Ladj{\'a}nszki,Istv{\'a}n and Szegedy,L{\'o}r{\'a}nt and Lad{\'o}czki,Bence and Petrov,Kl{\'a}ra and Farkas,M{\'a}t{\'e} and Mezei,P{\'a}l D. and Ganyecz,{\'A}d{\'a}m},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.5142048},
journal = {J. Chem. Phys.},
number = {7},
pages = {074107},
title = {The MRCC program system: Accurate quantum chemistry from water to proteins},
abstract = {The first numerical results using two extended coupled cluster models that include triple excitations, CCSDT-2 and CCSDT-3, are reported and compared to full CI for several systems. These methods are shown to be superior to CCSDT-1 when the reference function is poor, such as in bond breaking cases. The errors compared to full CI vary from 0.1 to 1.2 kcalmol.},
author = {Jozef Noga and Rodney J. Bartlett and Miroslav Urban},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(87)87107-5},
journal = {Chem. Phys. Lett.},
number = {2},
pages = {126-132},
title = {Towards a full CCSDT model for electron correlation. CCSDT-n models},
author = {Paldus, J. and \ifmmode \check{C}\else \v{C}\fi{}\'{\i}\ifmmode \check{z}\else \v{z}\fi{}ek, J. and Shavitt, I.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1103/PhysRevA.5.50},
issue = {1},
journal = {Phys. Rev. A},
month = {Jan},
numpages = {0},
pages = {50--67},
publisher = {American Physical Society},
title = {Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B${\mathrm{H}}_{3}$ Molecule},
abstract = {Several single-reference excited-state methods based on single and double substitutions are considered. Quadratic configuration interaction (QCISD) and coupled-cluster theory (CCSD) are obtained in a time-dependent linear response framework, together with the CISD method. The QCISD and CCSD transition energies are size consistent, and exact for two-electron systems. The relation between the QCISD and CCSD excited-state theories and ground-state gradient expressions is developed and employed. Calculations are reported for singlet and triplet excited states of some small molecules. CCSD and QCISD are qualitatively superior to CISD. Overall, CCSD exhibits noticeably better accuracy than QCISD, and the differences are sometimes much larger than for ground-state problems. A possible explanation is suggested.},
author = {Rudolph J. Rico and Martin Head-Gordon},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(93)85124-7},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {224-232},
title = {Single-reference theories of molecular excited states with single and double substitutions},
abstract = {A new implementation of the coupled cluster method including all single, double and triple excitations (designated CCSDT) has been developed and carefully tested. Applications to the molecular structures and harmonic vibrational frequencies of HF, OH−, N2 and CO are reported. CCSDT results are in close agreement with those obtained from the configuration interaction method including all single, double, triple and quadruple excitations (CISDTQ).},
author = {Gustavo E. Scuseria and Henry F. Schaefer},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(88)80110-6},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {382--386},
title = {A New Implementation of the Full CCSDT Model for Molecular Electronic Structure},
abstract = {Abstract Expressions for static and dynamic properties in coupled-cluster (CC) theory are derived. In the static case, using diagrammatic techniques, it is shown how consideration of orbital relaxation effects in the theory introduces higher-order correlation effects. For the dynamic case, excitation energy expressions are obtained without consideration of orbital relaxation effects and shown to be equivalent to an equation of motion (EOM) approach subject to a coupled-cluster ground-state wave function and an excitation operator consisting of single and double excitations. Illustrative applications for excited states of ethylene are reported.},
author = {Sekino, Hideo and Bartlett, Rodney J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1002/qua.560260826},
journal = {Int. J. Quantum Chem.},
number = {S18},
pages = {255-265},
title = {A linear response, coupled-cluster theory for excitation energy},
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 = {Stanton,John F. and Bartlett,Rodney J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.464746},
journal = {J. Chem. Phys.},
pages = {7029-7039},
title = {The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties},
abstract = {Abstract We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π*, n→π*, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so-called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and so on (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (https://lcpq.github.io/QUESTDB\_website) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
author = {V{\'e}ril, Micka{\"e}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c c}ois},
author = {Angeli, Celestino and Calzado, Carmen J. and Cimiraglia, Renzo and Evangelisti, Stefano and Guih\'ery, Nathalie and Leininger, Thierry and Malrieu, Jean-Paul and Maynau, Daniel and Ruiz, Jos\'e Vicente Pitarch and Sparta, Manuel},
doi = {10.1080/0026897031000082149},
issn = {0026-8976},
journal = {Mol. Phys.},
month = {May},
number = {9},
pages = {1389--1398},
publisher = {Taylor {\&} Francis},
title = {{The use of local orbitals in multireference calculations}},
abstract = { The density matrix renormalization group is a method that is useful for describing molecules that have strongly correlated electrons. Here we provide a pedagogical overview of the basic challenges of strong correlation, how the density matrix renormalization group works, a survey of its existing applications to molecular problems, and some thoughts on the future of the method. },
author = {Chan, Garnet Kin-Lic and Sharma, Sandeep},
date-added = {2020-10-09 11:59:58 +0200},
date-modified = {2020-10-09 21:37:30 +0200},
doi = {10.1146/annurev-physchem-032210-103338},
journal = {Annu. Rev. Phys. Chem.},
pages = {465-481},
title = {The Density Matrix Renormalization Group in Quantum Chemistry},
author = {Sauer, Stephan P. A. and Schreiber, Marko and Silva-Junior, Mario R. and Thiel, Walter},
date-added = {2020-08-24 16:15:18 +0200},
date-modified = {2020-08-24 16:20:35 +0200},
doi = {10.1021/ct800256j},
journal = {J. Chem. Theory Comput.},
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 = {2020-08-24 16:15:18 +0200},
date-modified = {2020-08-24 16:19:10 +0200},
doi = {10.1063/1.2973541},
journal = {J. Chem. Phys.},
pages = {104103},
title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
date-added = {2020-08-18 22:14:08 +0200},
date-modified = {2020-08-18 22:14:08 +0200},
doi = {10.1021/ct5004252},
issn = {1549-9626},
journal = {J. Chem. Theory Comput.},
month = {Dec},
number = {12},
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