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Re: How to make restart at calculations TDDFT?

Alex Granovsky


it is impossible to restart single-point TD-DFT calculations
that were interrupted. The only option is to use previously
converged vectors:

$TDVEC group     required if RDTDVC in $TDDFT is chosen

This is formatted data generated by a previous TDDFT run, to
be read back in as starting vectors.

however they must be computed at some previous step for this group to be punched and reused.

Alex Granovsky

On Thu Feb 25 '10 7:45pm, Alexandr wrote
>I count TDDFT exitation energies rather big molecules of organic substances (50-70 atoms). There are problems at stage Davidson iterations. Sometimes I mark calculation lag. Sometimes calculation interrupts for technical reasons. Iterations are considered long. My question:
>How to execute restart at this stage when some blocks-iterations, but not all are already counted.
>(At a stage direct SCF calculation problems with restart are not present).
>I ask the help.

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