A detailed derivation of Gaussian orbital-based matrix elements in electron structure calculations
Abstract
A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with respect to non-integration variables.
- Publication:
-
European Journal of Physics
- Pub Date:
- January 2010
- DOI:
- 10.1088/0143-0807/31/1/004
- Bibcode:
- 2010EJPh...31...37P