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Re^4: Geometry optimization in two dimensions

Alex Granovsky
gran@classic.chem.msu.su


Hello,

To freeze all Z coordinates you need to use:

 IFREEZ(1)=3,6,9,12,15,18,21,24,27,30,...,3*N 

where N is the overall number of atoms.

Is this what you meant?

Kind regards,
Alex Granovsky


On Thu Mar 6 '14 10:53am, pejer wrote
-------------------------------------
>Now the error found! There is a wrong format in IFREEZ.

>It should be

>IFREEZ(1)=1,2,3,4,5,6,7,8,9,10,11,12,
>13,14,15,16,17,18,19,20,21,22,23,24

>rather than

>IFREEZ(1)=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24

>So, it is possible to freeze coordinates in cartesian.

>Thanks firefly!

>Best regards,
>Pejer


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