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Re: Distance constraints

Alex Granovsky
gran@classic.chem.msu.su


Hi,

> When I set the fvalue distance, say to 2.0 (angstroms), does this
> absolutely fix the interatomic distance, or indicate a maximum
> permitted distance?

This absolutely fixes the interatomic distance.
One cannot use inequality-type constrains with Firefly at present.

Kind regards,
Alex Granovsky


On Sat Nov 22 '14 0:09am, Kevin wrote
-------------------------------------
>Hi,

>I've been using ifzmat and fvalue functions in the $zmat input card to constrain the distance between two atoms during geometry optimization, for the purpose of predicting a transition state. When I set the fvalue distance, say to 2.0 (angstroms), does this absolutely fix the interatomic distance, or indicate a maximum permitted distance? Hypothetically, if the two atoms "wanted" to be closer than 2.0 angstroms, could they be? Does such a function even exist?

>Thank you for your time and thoughts!

>Kevin

[ This message was edited on Sat Nov 22 '14 at 8:44pm by the author ]


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