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Explicitly correlated R12/F12 methods for electronic structure.
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Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
TL;DR: This work investigates how far the accuracy of the DLPNO–CCSD(T) method can be pushed for chemical applications and addresses the question at which additional computational cost improvements, relative to the previously established default scheme, come.
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Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment
Patrick Trouillas,Juan Carlos Sancho-García,Victor de Freitas,Johannes Gierschner,Michal Otyepka,Olivier Dangles +5 more
TL;DR: This review revisits this phenomenon to provide a comprehensive description of the nature of binding and of spectral modifications occurring in copigmentation complexes, in which charge transfer plays an important role.
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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science.
TL;DR: In this review, a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal-state simulation is taken and their strengths and weaknesses for future developments are analyzed.
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Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
Bin Jiang,Jun Li,Hua Guo +2 more
TL;DR: This Review discusses the recent work on a new potential-fitting approach based on artificial neural networks, which are ultra-flexible in representing any multidimensional real functions, and its applications to the construction of multi-dimensional potential energy surfaces in many gas phase and gas–surface systems.
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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
TL;DR: Electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo are reviewed.
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
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An efficient internally contracted multiconfiguration–reference configuration interaction method
TL;DR: In this article, a new internally contracted direct multiconfiguration-reference configuration interaction (MRCI) method is described which allows the use of much larger reference spaces than any previous MRCI method.
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Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
TL;DR: In this article, the authors define a set of generalized density matrices for the Hermitean density matrix of order $k, which is further antisymmetric in each set of these indices.