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

Alex Granovsky
gran@classic.chem.msu.su

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
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>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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