[CP2K:901] a question

[Teodoro Laino]

Hi Sara,

TDDFT, at the moment, can be used only for single point calculations.
For a working example have a look in the tests/QS directories.. there  
should be 2-3 examples of TDDFT.

Cheers
Teo

On 27 Mar 2008, at 13:32, chaishuo wrote:

> Dear all,
>     I am a new user of the cp2k and I can't get the detailed manual  
> of this program package. Now I use it to perform molecular dynamics  
> simulations, I would like to know whether MD in the excited state  
> is available. Namely whether it could perform MD using TDDFT  
> module. I have tried to edit an input file like this but there are  
> always errors to implement.Can somebody provide me with a sample  
> input section for that?
>
> Thanks.
> Sara
>
> >

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080327/80ade753/attachment.htm>