Closed iinfant76 closed 7 years ago
I'm computing the multipole integrals using the OBara-Saika recurrent relations as described at: Molecular Electronic-Structure Theory. T. Helgaker, P. Jorgensen, J. Olsen. John Wiley & Sons. 2000, pages: 346-347.
Also the Center of the dipole is computed using the following property:
<ψi | x_0 | ψi> = - <ψi | x | ψj>
then
x_0 = - <ψi | x | ψj> / <ψi | ψi>
See results at: 663cca7
Testing the code to calculate transition dipole moments