Author Topic: Analytical expression of molecular orbitals  (Read 3267 times)

Konstantin

  • Newbie
  • *
  • Posts: 1
  • Karma: +0/-0
Analytical expression of molecular orbitals
« on: May 02, 2012, 10:44:58 am »
Hello,

I would like to get an analytical expression for the Kohn-Sham orbitals. I know that the mo coefficients can be found in the mos (or alpha beta) files. But to get an analytical expression I need the basis functions. I am also aware of the function infsao to "get" the basis functions. But here arises my question: how do I get an explicit form of the basis functions? What does for example 1 px mean? Does it mean x^1*y^0*z^0*exp(-alpha*r^2)? What is the underlying construction rule? And what does for example  f3b = (yyy-3xxy)/sqrt(24)  mean? I know it should be some transformation rule from spherical to cartesian GTOs, but I do not get it.

Thanks for your help in advance,
Konstantin.