Abstract
A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates is discussed. A new set of recurrence relations for the resulting analytic integral values have also been derived. The new method furnishes a numerically efficient and simple procedure for the multipole moments. It is found that based on the fast multipole method, the results are relevant for the linear scaling quantum theories.
| Original language | English |
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| Pages (from-to) | 3535-3543 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 120 |
| Issue number | 8 |
| DOIs | |
| State | Published - 22 Feb 2004 |