derivative of transition dipole with respect to the normal modes

[basklau]

Hi!

Can Turbomole  calculate the derivative of transition dipole  with respect to the normal modes? For the calculation of Herzberg-Teller spectra for example.

Thanks
basklau

[christof.haettig]

No. This requires some modifications of the Numforce script.

Christof

[mike]

Hi everyone,

In the mean time, does anyone have a automated way to calculate the transition dipole derivatives that they would be willing to share?

Thanks,

Mike