#/bin/sh
for mol in $AMSRESOURCES/Molecules/Misc/baker*.xyz
do
job=$(basename $mol)
AMS_JOBNAME=$job $AMSBIN/ams << eor
task GeometryOptimization
GeometryOptimization
Method SCMGO
Convergence
Gradients 1.0E-4
Step 1.0e-3
end
end
system
GeometryFile $mol
end
engine dftb
Model SCC-DFTB
resourcesdir QUASINANO2015
endengine
eor
echo 'Number of GO Steps '$mol " " $($AMSBIN/amsreport $job.results/ams.rkf -r "History%nEntries")
echo 'Final Energy '$mol " " $($AMSBIN/amsreport $job.results/dftb.rkf -r "AMSResults%Energy")
done