[CPMD-list] TDDFT question

[Juerg Hutter]

Hi
> Hi All,
>
> I'm new to CPMD and I have 2 questions about DFT and TDDFT.
>
> 1. For DFT calculations, can I customize the percent contributions
> from exchange and correlation functionals in a way similar to
> Gaussian's IOPs ?

Besides the FUNCTIONAL keyword, which should be used for standard
functionals, there is the possibility to mix functionals using
the keywords
LDA CORRELATION
SLATER
GRADIENT CORRECTION

Be careful when you use these, always check if you get what you wanted.

In addition there are the keywords
ACM0, ACM1, ACM3  (for adiabatic connection model)
They allow for different mixtures of HF exchange and DFT functionals.

>
> 2. Does TDDFT support analytical gradients for geometry optimization?
>
Yes, CPMD has (almost) analytic gradients for TDDFT

regards

Juerg Hutter


> Thanks,
>
> -DX
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