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TDDFT

The TDDFT part of CPMD is rather new. Therefore it hasn't yet reached the stability of other parts of the code. It has to be used with special care.

There are four different type of calculations that can be performed using the TDDFT module; calculation of the electronic spectra, geometry optimization and vibrational analysis, and molecular dynamics in excited states.

All options (spectra and forces, spin polarized and unpolarized) are implemented for the Tamm-Dancoff approximation to TDDFT. Only part of these options are available for the full TDDFT response calculation.



Subsections

Costas Bekas 2008-07-04