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Re: Freeze cartesian coordinates and optimise using DLC?

Alex Granovsky
gran@classic.chem.msu.su


Dear Neil,

yes this is possible. Use DLCS, and in addition use
$statpt ifreez(1)=... array to specify components of the
molecular Cartesian coordinate vector to freeze. Note, this
will typically negatively affects the convergence of geometry optimization process.

Alternatively, you can look at the $zmat ifrzat array that
is described in several places on the forum.

Kind regards,
Alex


On Sat Aug 14 '10 11:21pm, Neil Berry wrote
-------------------------------------------
>I was wondering if there was a combination of keywords in Firefly that allows for freezing certain atoms in cartesian coordinates but allows the optimisation using DLCs?

>Many thanks

>Neil Berry


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