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Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
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TLDR
In this article, an extension of the local correlation concept to electronically excited states via the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method was reported.Citations
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Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments
TL;DR: Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments / Albert Rimola;Dominique Costa;Mariona Sodupe;Jean-François Lambert; Piero Ugliengo.
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Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
Andreas Köhn,Christof Hättig +1 more
TL;DR: In this paper, the derivation and implementation of excited state gradients are reported for the approximate coupled-cluster singles and doubles model CC2 employing the resolution-of-the-identity approximation for electron repulsion integrals.
Journal ArticleDOI
Wavefunction methods for noncovalent interactions
TL;DR: In this paper, a review of recent works in wavefunction-based quantum chemistry techniques aimed at greater accuracy and faster computations for non-covalent interactions is presented, and a variety of wavefunction methods with promise for noncovalant interactions, various approximations to speed up these methods, and recent advances in wave function-based symmetry-adapted perturbation theory, which provides not only interaction energies but also their decomposition into physically meaningful components.
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New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.
Karol Kowalski,Piotr Piecuch +1 more
TL;DR: It is demonstrated that the CR-EOMCCSD(T) approaches provide a highly accurate description of excited states dominated by double excitations, excited states displaying a manifestly multireference character, and PESs of exciting states along bond breaking coordinates with the ease of the ground-state CCSD(T).
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Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples.
TL;DR: This "tutorial style" review outlines the theoretical foundation for computations of chiroptical properties for optically active molecules and highlights the strengths and weaknesses of currently popular time-dependent density functional methods.
References
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Journal ArticleDOI
Toward a systematic molecular orbital theory for excited states
TL;DR: In this article, the activation energy of the A1C02 reaction is 2.5 and 3.9 kcal/mol, respectively, while the experimentally estimated heat of reaction is about 5 kcal/molecular.
Journal ArticleDOI
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
TL;DR: In this paper, a comprehensive overview of the equation of motion coupled-cluster (EOM•CC) method and its application to molecular systems is presented by exploiting the biorthogonal nature of the theory, it is shown that excited state properties and transition strengths can be evaluated via a generalized expectation value approach that incorporates both the bra and ket state wave functions.
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A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions
János Pipek,Paul G. Mezey +1 more
TL;DR: In this article, a new intrinsic localization algorithm based on a recently developed mathematical measure of localization is proposed, which is adaptable for both ab initio and semi-empirical methods, even in those cases where the exact form of the atomic basis functions is not defined.
Book
Recent Advances in Density Functional Methods Part III
TL;DR: In this article, Ciofini et al. used DFT to calculate the correlation energy for Isoelectronic series of atoms by the Line Integral Method (LIM) and to predict the structural and electronic properties of polymeric systems.