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Author Topic: derivative of transition dipole with respect to the normal modes  (Read 6959 times)

basklau

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derivative of transition dipole with respect to the normal modes
« 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
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christof.haettig

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Re: derivative of transition dipole with respect to the normal modes
« Reply #1 on: October 07, 2009, 06:04:11 PM »
No. This requires some modifications of the Numforce script.

Christof
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mike

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Re: derivative of transition dipole with respect to the normal modes
« Reply #2 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
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