The effect of the electron cusp on the convergence of the energy for configuration interaction (CI) wave functions was directly explored. For this purpose, a fictitious electron-electron interaction that does not diverge at electron coalescences and has smooth many-body eigenfunctions was introduced. The observations indicate that the electron cusp is not a limiting factor in calculating correlation effects with configuration interaction methods at the mHartree level of accuracy.
|Number of pages||9|
|Journal||Journal of Chemical Physics|
|Publication status||Published (in print/issue) - 22 Jul 2001|