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Re^2: What types of simple internal coordinates may be indicated in IFZMAT array?

Vitali
stepuro@grsu.by

Dear Prof. Granovsky,

Thank you for the answer. It will be great if, at least, type 6 internal coordinate (dihedral angle ) could be added to ifrzat array.

Best wishes,
Vitali

On Fri Sep 3 '10 12:22pm, Alex Granovsky wrote
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>Hi,

>at present, these are only the types 1, 2, 3 and 4.
>However, we can add types 6 and 7 to ifrzat array if this is really needed.

>Regards,
>Alex Granovsky

>On Thu Sep 2 '10 1:28pm, Vitali wrote
>-------------------------------------
>>What types of simple internal coordinates may be indicated in IFZMAT array when optimizing molecular geometry using DLC coordinates? Is it possible to freeze dihedral angle between ring planes (e.g. 6,1,2,3,4,5) or ghost torsion angle (e.g. 7,1,2,3,4,5,6) using IFZMAT?

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