TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: basklau on October 02, 2009, 10:29:53 AM

Title: derivative of transition dipole with respect to the normal modes
Post by: basklau on October 02, 2009, 10:29:53 AM

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

Title: Re: derivative of transition dipole with respect to the normal modes
Post by: christof.haettig on October 07, 2009, 06:04:11 PM

No. This requires some modifications of the Numforce script.

Christof

Title: Re: derivative of transition dipole with respect to the normal modes
Post by: mike on January 28, 2014, 02:46:14 PM

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