Alex Granovsky
gran@classic.chem.msu.su
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
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>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