B-outer-well- region “Jump effect”??? WHY?

“Jump effect”??? WHY?

Comments: Calc. methods “5” and “d5” give significantly lower energy in the “B-outer-well-region” than the “t aug-pvqz” and “q” methods, difference being about 0.015112 Hartre = 0.015112 x 2.1947 e5 = 3317 cm-1 (see useful table: http://web.utk.edu/~rcompton/constants ) -BUT: we need to evaluate the relative energy: potentials calculated according to “5” and “d5” also are lower for the ground state (fig. 1 above) E / Hartree values need to be evaluated for the bottom of the ground state well: NB!