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Re^4: Long time optimization
Khimich
khimich@kinet.chem.msu.ru
Thanks, this helped. Number of steps was reduced by half.
On Sat Feb 26 '11 12:12pm, Alex Granovsky wrote
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>
$zmat hbond=0.0 $end
>In addition, optimization is faster with default optimizer (gdiis).
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Sat Feb 26 '11 7:11pm
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