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Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.
The Kendall tau rank distance is a metric (distance function) that counts the number of pairwise disagreements between two ranking lists. The larger the distance, the more dissimilar the two lists are.
MATLAB (an abbreviation of "MATrix LABoratory" [18]) is a proprietary multi-paradigm programming language and numeric computing environment developed by MathWorks.MATLAB allows matrix manipulations, plotting of functions and data, implementation of algorithms, creation of user interfaces, and interfacing with programs written in other languages.
In signal processing, a periodogram is an estimate of the spectral density of a signal. The term was coined by Arthur Schuster in 1898. [1] Today, the periodogram is a component of more sophisticated methods (see spectral estimation).
Covariance matrix adaptation evolution strategy (CMA-ES) is a particular kind of strategy for numerical optimization. Evolution strategies (ES) are stochastic, derivative-free methods for numerical optimization of non-linear or non-convex continuous optimization problems.
The Arnoldi iteration reduces to the Lanczos iteration for symmetric matrices. The corresponding Krylov subspace method is the minimal residual method (MinRes) of Paige and Saunders.
The following MATLAB algorithm implements classical Gram–Schmidt orthonormalization. The vectors v 1 , ..., v k (columns of matrix V , so that V(:,j) is the j {\displaystyle j} th vector) are replaced by orthonormal vectors (columns of U ) which span the same subspace.
Jacobi rule - free software (Matlab, C++, and Fortran) to evaluate integrals by Gauss–Jacobi quadrature rules. Gegenbauer rule - free software (Matlab, C++, and Fortran) for Gauss–Gegenbauer quadrature