From NWChem
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Regular
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Posts 266
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| 6:03:24 PM PST - Fri, Jan 13th 2012 |
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Mariano,
I will try to run your input to see if I can reproduce your failure.
However, I have notice that you use the restart line at the beginning of your input file. This might be the reason for your problem and,
at the same time, the "restart" has not real advantage over "start" since you the "vectors input atomic" line. Since you are explicitly
asking nwchem to pick the atomic guess (instead of Moleucular Orbitals from a previous run), no real restart is happening.
This is a much shorter restart input I would use for your case
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restart bf3_op5f
echo
permanent_dir /LUSTRE/home/quimica/cedillo/mariano/frec_bor_aromaticos
scratch_dir /tmp
memory total 1600 Mb
set int:acc_std 1d-14
task dft hessian
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