[CPMD-list] TDDFT question

[Axel Kohlmeyer]

On Fri, 8 Dec 2006, Dong Xu wrote:

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

in principle, you can select the functionals for exchange 
and correlation, both for LDA and gradient correction individually.
several more popular combinations have been implemented directly
in a more efficient form (NEWCODE vs. OLDCODE). please
see the manual and the file dftin.F for details.
 
it is not quite clear to me, to what kind of percentages you 
are referring to. but to go beyond selecting the individual
functionals, you might have to program it (should be rather
straightforward in this case, though).

axel.

DX> 2. Does TDDFT support analytical gradients for geometry optimization?
DX> 
DX> Thanks,
DX> 
DX> -DX
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DX> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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