Exercises in Fortran Programming

Subprograms and Functions

In this exercise we shall calculate the radial distribution function (RDF) for ls, 2s and 2p orbitals, and then normalize the result so the maximum value of each RDF is one. The RDF is 4r² times the square of the wavefunction. The wavefunctions themselves are given by:

1s = e^-r/2
2s = 32^-1/2 (2 -r) e^-r/2
2p = 972^-1/2 (6 - 6r + r²) e^-r/2

We can divide the problem into a number of distinct steps:

find out for which orbital calculations are required
calculate the RDF for an orbital
scale the calculated values

To do this we shall take copy and edit the orbital program.

More Orbital calculations.

Recall a copy of the above exercise and make suitable additions to include the 3p and 3d orbitals.

3p = 648^-1/2 (4r -r²) e^-r/2
3d = 2592^-1/2 r² e^-r/2