[CPMD-list] CONVERGENCE ADAPT and TDDFT

[Juerg Hutter]

Hi
>
> I've been using CONVERGENCE ADAPT extensively for geometry optimization in the
> ground state.  Would it be equally valid to combine this variable convergence
> scheme with TDDFT geometry optimization?  Thanks very much for reading.

The ADAPT keyword only applies to the wavefunction convergence for the
ground state. If you use it together with TDDFT you will have
only gain in the ground state optimization, which is usually a small
part of the total calculation. In addition, the excited state calculation
is probably much more sensitive to a badly optimize wavefunction than the
nuclear gradient.

regards

Juerg Hutter


>
> EG Kim
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