Running QR for more excited states

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Running QR for more excited states

Post by Addiw7 » 24 Jan 2020, 17:04

Dear All,

I know the manual says that I cannot restart quadratic response calculations for calculations that require excitation energies, e.g. with

Nevertheless, maybe there is a way around to do the following. If I have finished QR calculations for let's say 5 excited states I want
to calculate 5 more but I don't want to start from scratch, but rather use those 5 converged response vectors. I tried to use RSPVEC file
from linear response calculations for converged 10 excited states, but I keep on getting this error
"FATAL ERROR: .QRREST is not possible for quadratic properties involving residues (i.e. excitation energies)"

Is it possible at all somehow to save the computational time here?

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Re: Running QR for more excited states

Post by magnus » 27 Jan 2020, 13:29

If you only restart the wave function and copy back the contents of the tar archive to the execution directory, e.g. using the -f option, then it can restart but note that there is no checking for validity etc. so this is entirely up to you to make sure that the files are correct.

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