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derivative of transition dipole with respect to the normal modes
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Topic: derivative of transition dipole with respect to the normal modes (Read 7178 times)
basklau
Jr. Member
Posts: 18
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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
Global Moderator
Sr. Member
Posts: 291
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Re: derivative of transition dipole with respect to the normal modes
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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
Jr. Member
Posts: 10
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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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derivative of transition dipole with respect to the normal modes