The Evaluation of Matrix Elements with Generalized Spherical Gaussian Wavefunctions. Part I. Single Particle, One- and Two-Centre Forms.
Technical rept. no. 1, 1 May 77-31 Apr 78,
OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY
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General expressions are provided for the two-centre matrix elements for the unity i.e., overlap, kinetic, and electrostatic potential energy operators evaluated in terms of the elements of a general set of Gaussian functions of the form r to the 2nl power Y sub lm r exp-alpha r-squared. The formulae derived are valid for all orders of n, l, and m. The single centre forms follow automatically from the two-centre forms in the vanishing separation limit. Author
- Numerical Mathematics