Computation of transition dipole moments

SCM-NV / nano-qmflows

Package containing several workflows to compute molecular properties for nanomaterials

Apache License 2.0

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Computation of transition dipole moments #52

Closed iinfant76 closed 7 years ago

iinfant76 commented 7 years ago

Testing the code to calculate transition dipole moments

felipeZ commented 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>

felipeZ commented 7 years ago

See results at: 663cca7