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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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This article is published in Journal of Computational Physics.The article was published on 1975-01-01. It has received 2265 citations till now. The article focuses on the topics: Eigenvalue perturbation & Eigenvalues and eigenvectors of the second derivative.read more
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Local weak pairs spectral and pseudospectral singles and doubles configuration interaction
TL;DR: A new approximate correlation method was developed by application of the local weak pairs approximation of Saebo/ and Pulay to pseudospectral singles and doubles configuration interaction (SDCI) as developed by Martinez and Carter as mentioned in this paper.
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Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm
TL;DR: In this article, a general direct selected configuration interaction algorithm has been implemented and coupled to the second-order multireference many-body perturbation theory CIPSI algorithm, which is highly vectorizable and can handle any list of determinants selected to describe a given electronic state of any spin multiplicity.
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Solvent-Induced Shifts in Electronic Spectra of Uracil
TL;DR: Implementation of the effective fragment potential (EFP) solvent method with CASSCF and MCQDPT enables the prediction of highly accurate solvated spectra, along with a direct interpretation of solvent shifts in terms of intermolecular interactions between solvent and solute.
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Molecular Orbital Study of the Reaction Mechanism of Sc+ with Methane. Comparison of the Reactivity of Early and Late First-Row Transition Metal Cations and Their Carbene Complexes
TL;DR: In this article, the authors studied the CASSCF and MR-SDCI-CASSCF methods for the ground state Sc+ with CH4 and ScCH2+ + H2 with a small barrier of 3.2 kcal/mol.
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A Chebyshev-Davidson Algorithm for Large Symmetric Eigenproblems
Yunkai Zhou,Yousef Saad +1 more
TL;DR: A polynomial filtered Davidson-type algorithm is proposed for symmetric eigenproblems, in which the correction-equation of the Davidson approach is replaced by a polynometric filtering step, which has the effect of reducing both the number of steps required for convergence and the cost in orthogonalizations and restarts.
References
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An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
TL;DR: In this article, a systematic method for finding the latent roots and principal axes of a matrix, without reducing the order of the matrix, has been proposed, which is characterized by a wide field of applicability and great accuracy, since the accumulation of rounding errors is avoided, through the process of minimized iterations.
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A new method for large-scale Cl calculations
TL;DR: In this paper, a new method for obtaining the coefficients in a large Cl expansion is proposed, where the expansion coefficients are obtained directly from the list of two-electron integrals by means of an iterative procedure.
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Studies in Configuration Interaction: The First-Row Diatomic Hydrides
TL;DR: In this paper, the first-row diatomic hydrides, calculated with accurate configuration-interaction wave functions, were determined at the equilibrium internuclear separation for each molecule and the basis sets used, were capable of reproducing recently published selfconsistent field energies to within 0003 hartrees.
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The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices
TL;DR: The coordinate relaxation method for the iterative calculation of the lowest (or highest) root of a symmetric matrix, based on the minimization (or maximization) of the Rayleigh quotient, has been generalized to make it possible to obtain several of the highest roots in order without explicitly modifying the original matrix.