Scattering pair calculations

We are ready to calculate scattering phases for atom pair. As example we will consider Pt-Pt pair, the first Pt is in fully screened core-excited state Pt(1s$ ^1$...5d$ ^{10}$6s$ ^1$) and the second is in ground state: Pt(1s$ ^2$...5d$ ^9$6s$ ^1$).

The types of the absorbing and scattering atoms should be selected from drop-down lists or typed in them. The distance between atom should be typed in the edit area. The usual practice is to recalculate phases if the distance variation of distance exceeds $ \sim$0.2 Å.

One of the important step is to check the selected absorption edge in the top left drop-down list. The default edge is K, and L$ _3$-edge could selected.

leon 2015-12-15