| 10:12:11 AM PDT - Fri, Sep 13th 2013 |
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Dear all,
as I found problems in converging calculations with big molecules, I first
performed a run with a small basis (sto-3g). I achieved convergence, but now I need
to restart and project the old vectors onto a larger basis set (ahlrics_vtz).
It is not clear to me which form of the input file is needed. E.g.:
basis
* ahlrics_vtz
end
dft
vectors input project "sto-3g" small.movecs output large.movecs
...
end
task dft
doesn't work.
Thanks to all
Alessandro
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