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Re^4: Error of $Vec reading

Vyacheslav
kreme_vg@chemy.kolasc.net.ru


Hi,
Alexey, thanks for help. I did not know that it is impossible to run with $Vec group from run with another basis set.
I cannot run some tasks with optimize geometry coordinates from run with smaller basis set (without any $Vec). FF writes in outs that "SCF IS UNCONVERGED" (with maxit=70, I cannot set more value, otherwise calculation on first step will be too long). Standard options like INTTYP=HONDO, ICUT=11, ITOL=30; FDIFF=F, DIIS=T, SOSCF=F, etc do not help. Problem…
       Vyacheslav

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On Tue Aug 24 '10 11:29pm, Alexey A. Popov wrote
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>>As for second problem I think you are right: I used the optimized >geometry from another run with little basis set. Probably, I should >take not optimized geometry from this run.

>Probably there is some misunderstanding. Using geometry optimized with the smaller basis set for computations with extended basis sets is a standard reasonable way. The problem with your computation was that somehow the code has found a gradient from the previous in your input file (maybe you just copied it accidentally?) - at least, it seems so after checking your output.  For this reason, it did not compute the gradient again, it just took the gradient from the previous run - and since in the previous run you really optimized the structure, gradient was "zero".


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