The pseudo wave function that I have produced of the 3d orbital in the
above configuration has a sharp spike in the plot.
My main objective is to remove this spike which I have been unable to do
even upon varying the parameters.
The input file is as follows:
config="[Ne] 3s2 3p2 3d0",
3S 1 0 2.00 0.00 2.20 2.20
3P 2 1 2.00 0.00 2.20 2.20
3D 3 2 0.00 0.00 1.20 2.20
It would be a pleasure if you could look into this problem and give some
Visvesvaraya National Institute of Technology,
Pw_forum mailing list