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Improving RDTDVEC in Firefly 8.0
Pedro Silva
pedros@ufp.edu.pt
FF cannot use the vectors from a TDDFT computation with "n" target states as a guess for a TDDFT computation with a different number of target states. I have tried to "fool" FF into accepting it as a guess by taking (for example) a TDVEC group with 6 target states and expanding it to 12 target states (by simple copy-paste and target state renumbering). FF could read this "counterfeit" guess, but it could then only find the 6 original excited states followed by additional copies of these states.This makes the TDVEC group less useful than would otherwise be the case, since one cannot find a few additional excited states after a lengthy calculation by reusing the optimized TDVEC, but must recomput them all from scratch. Is this a peculiarity of TD SCF, or might this be "improved" without much developer effort in the new release?
Pedro
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Mon May 2 '11 11:26am
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