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Re: Is optimization in DLC with some frozen Cartesian coordinates possible?

Alex Granovsky


It is possible.

 $contrl nzvar=1 $end
 $zmat dlc=1 auto=1 $end
 $statpt  ifreez(1)=1,2,3,4,5,6 $end

will freeze atom 1 and 2 (you need to specify three Cartesian
coordinates of atom you want to freeze) Thus ifreez(1)=1,2,3,4,5,6
means freeze Atom1X, Atom1Y and Atom1Z, and the same for atom 2.

Kind regards,
Alex Granovsky

On Fri Dec 11 '15 5:40pm, GrEv wrote
>Dear All,

>I wonder if one can do optimization in DLC coordinates having a few frozen
>Cartesian coordinates. From the manual it is unclear if it is possible
>or not. I tried to specify a few frozen Cartesians using IFREEZ (NZVAR=1)
>but it didn't seem to work. Only a part of the frozen Cartesians specified
>with IFREEZ got frozen. I have no idea why it worked like that.
>I would appreciate very much some clarification.

>Best regards,

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