Abstract
The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.
| Original language | English |
|---|---|
| Journal | Journal of Mathematical Chemistry |
| Volume | 52 |
| Issue number | 1 |
| Pages (from-to) | 301-312 |
| Number of pages | 12 |
| ISSN | 0259-9791 |
| DOIs | |
| Publication status | Published - 12 Jan 2014 |