TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: vvallet on March 24, 2016, 07:07:05 PM

Title: Computing angular momentum in dscf or rift
Post by: vvallet on March 24, 2016, 07:07:05 PM

Is it possible to compute the expectation value of the angular momentum in dscf or ridft? If so, how can one request such property ?

Thanks a lot for your help?

Valérie

Title: Re: Computing angular momentum in dscf or rift
Post by: vvallet on March 25, 2016, 09:46:37 AM

I saw that the angmom property is available in the ricc2 module, but surprisingly not for the ground state:
The keyword angmom is not supported in ground state calculations. Why is that?

Title: Re: Computing angular momentum in dscf or rift
Post by: christof.haettig on October 07, 2016, 01:51:31 PM

The calculation of the magnitude of angular momentum <L^2> is not implemented. Until now there was no real interest in this property and it is not completely trivial to compute it, because L^2 is a two-electron operator.

The angular momentum operator, the vector (L_x, L_y, L_z), is implemented in codes for excited state because it is needed to describe the electronic circular dichroism.
It is not available for the ground state since TURBOMOLE works with real ground state wavefunctions. For those the expectation values for the components of L
are zereo (you see that from the definition of operators: for a real basis their matrix representation is purely imaginary and antisymmetric and their trace is thus zero).

Christof