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

5. “Jump effect”??? WHY?

6. 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 Hartre = x e5 = 3317 cm-1 (see useful table: )
-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!