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Re: How to make restart at calculations TDDFT?

Alex Granovsky
gran@classic.chem.msu.su


Hi,

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.

Regards,
Alex Granovsky


On Thu Feb 25 '10 7:45pm, Alexandr wrote
----------------------------------------
>Hi,
>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.
>  
>Alexander.
>


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