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How to make restart at calculations TDDFT?
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.
Thu Feb 25 '10 7:45pm
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