TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: ironcevic on November 07, 2023, 02:21:28 PM

Title: Is it possible to split a RT-TDDFT calculation into several sequential runs?
Post by: ironcevic on November 07, 2023, 02:21:28 PM

Hello,

I have limited queue time for jobs, so it would be beneficial to split the time propagation in RT-TDDFT calulations across several runs. Is this possible? I tried the $restart keyword but that just reads the scf and starts the RT-TDDFT from scratch.

Best wishes,
Igor

Title: Re: Is it possible to split a RT-TDDFT calculation into several sequential runs?
Post by: manas.sharma on November 28, 2023, 10:40:21 AM

RT-TDDFT calculations cannot be restarted and run from scratch right now. The restart feature may be added in the future.

For a faster simulation, you can try turning the SCF scheme off within the $rttddft block using scf off, which will then enable the predictor-corrector scheme.

Alternatively, you can also try using a larger time step of 0.4 or 0.5 au depending on the desired energy range of the spectrum.