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Re: NOREG

Alex Granovsky
gran@classic.chem.msu.su


Hi,

actually, the strategy used by Firefly is rather involved.
Under some circumstances, Firefly may redefine DLCs more often
than requested by NOREG variable. On the other side, Firefly
does not normally redefine DLCs as often as requested using
NOREG. It is thus better to consider NOREG only as a hint,
rather than a directive.

Note, not to redefine DLCs at every geometry i.e. keeping old DLCs
is usually OK. This does not mean DLCs are not used at each geometry.

Regards,
Alex Granovsky



On Sun Dec 2 '12 11:29am, Patrick SK Pang wrote
-----------------------------------------------
>Dear all,

>According to the manual, NOREG = number of steps before delocalized coordinates are regenerated. What is the default value of NOREG? Why does Firefly not generate DLC in each step?

>Regards,

>Patrick


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