Abstract
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.
Original language | English |
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Pages (from-to) | 1626-1634 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 4 |
DOIs | |
Publication status | Published - 22 Jul 2001 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry