| 9:08:48 AM PDT - Thu, Mar 29th 2012 |
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Mkennedy8,
1) Your failure to use the vectors projected guess is due to the fact that you hit a bug when the title is longer of 80 characters (your is 102). We will provide a fix for this in future NWChem releases.
2) Instead of using the projected guess, a more successful strategy for this case is to use the default atomic guess, but to skip the non-variational SCF that the NWChem DFT code does before starting the regular SCF. Here is a snippet of the code that allows you to do this (by using the "set quickguess t" directive)
Cheers, Edo
set "ao basis" "bigbasis"
dft
xc b3lyp
disp
tolerances tight
direct
vectors input atomic
end
set quickguess t
task dft
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