| Popis: |
Much of the ls correlation comes from terms involving p functions, so that the inner p basis functions are playing a dual role. If they are contracted to describe the 2p orbital, the ls correlation will be adversely affected. Have you tried contracting the p functions for the 2p, and then adding an extra tight p function for ls correlation, or, contracting the innermost 3 or 4p functions to 2 functions, one for the 2p orbital, and one for is correlation (by maximizing the radial overlap, for example). |
