Invoke Multiwfn to compute inter-molecule charge transfer integral using site-energy correction method. - snljty/charge_transfer_integral ...
Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, ...
The native structure of a protein is important for its function, and therefore methods for exploring protein structures have attracted much research. However, rather few methods are sensitive to ...
Abstract: This paper deals with the computation of integrals of centred bivariate Gaussian densities over any domain defined as an angular sector of ℝ 2. Based on an accessible geometrical approach of ...
Surface integrals of vector fields play an important role in the solutions of natural science and physical science. The Gauss theorem reduces the difficulty of directly computing surface integrals of ...
Abstract: This paper is concerned with the Gaussian approximation (GA) filtering for a class of nonlinear stochastic systems in the case that the colored measurement noise is modeled as a first-order ...
function r=Gauss_quadrature_for_volume_integral_test_triangle(coefficient_function_name,Gauss_coefficient_local,Gauss_point_local,vertices,test_basis_type,test_basis ...
where f ( x ) is smooth and ω ∈ R , generally ω is much large. Li [1] uses Levin method to solve the integral with Cauchy principal value. In that case, the principal value point is τ and τ ∈ [ a , b ...
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