Subject: Re: CCL:Help wanted on TD-DFT geometry optimizat

From: [email-masked]
Date: Fri, 09 Jun 2000 09:53:20 +0200

cgliu wrote:

> Dear cclers:
>
> I'm sorry to disturb you again. Some one told me that G98 can use TD-DFT to
> optimize the geometry for excited states. But I always failed in doing so.
> Does anyone have such experiences?
>

Hi Chungen!

To my knowledge, so far there is no chance to calculate gradients with TD-DFT using
gaussian.
Early this year, the cambridge group has published a paper which reports that they are
able to do such gradients now.
     Van Caillie C, Amos RD
     Geometric derivatives of density functional theory excitation energies using
gradient-corrected
     functionals
     CHEM PHYS LETT 317: (1-2) 159-164 JAN 28 2000

(mostly, they do know which possibilities of DFT are implemented in GAUSSIAN)

At least there will be a cadpac routine which contains the original code so why not
address directly to the authors of the paper cited above.

Best regards,
Petra