From NWChem
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Gets Around
Threads 17
Posts 73
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| 3:45:10 AM PST - Wed, Dec 14th 2011 |
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I guess playing with convergence keyword may help (i haven't tried that):
CONVERGENCE energy 5e-6
http://www.nwchem-sw.org/index.php/Density_Functional_Theory_for_Molecules#CONVERGENCE_--_...
Note, that depending on the level of precision you aim at, you mey need to repeat such preliminary optimization (if succeeds) with tighter convergence parameters starting from the optimized "lousy" structure.
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