Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates. II

The efficient algorithm calculating the overlap and the kinetic integrals for the numerical atomic orbitals is presented. On the basis of the prolate spheroidal coordinates, the overlap and the kinetic integral are reduced to the integral over the rectangular domain. The integration over the rectangular domain is performed by the adaptive integration scheme. The developed algorithm is applied to calculate the integrals for the pairs of hydrogen and gallium eigenfunctions. It is demonstrated that high accuracy can be obtained for small number of integrand evaluations what guarantees the efficiency of the presented algorithm. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates

The efficient algorithm calculating the overlap and the kinetic integrals for the numerical atomic orbitals is presented. The described algorithm exploits the properties of the prolate spheroidal coordinates. The overlap and the kinetic integrals in ?³ are reduced to the integrals over the rectangular domain in ?², what substantially reduces the complexity of the problem. We prove that the integrand over the rectangular domain is continuous and does not have any slope singularities. For calculation of the integral over the rectangle any adaptive algorithm can be applied. The exemplary results were obtained by application of the adaptive Gauss quadrature. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008