Abstract
The extraction of the true Kohn-Sham exchange-correlation potential from near-exact electronic densities is demonstrated, with particular reference to the two-electron systems He and H2. It is shown that if the reference density is obtained from a standard configuration interaction calculation, very large orbital basis sets are required to obtain convergence in the resulting exchange-correlation potential. The correlation contribution to molecular bonding is analysed in terms of contributions from the potential in different regions of real space.
Original language | English |
---|---|
Pages (from-to) | 9659-9667 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 106 |
Issue number | 23 |
DOIs | |
Publication status | Published - 15 Jun 1997 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry