PC GAMESS/Firefly-related discussion club

Re^4: Geometry restraints during optimisation

Miro Moman
edelmiro.moman@gmail.com

>It is usually better to define z-matrix, either manually or automatically,
>and then fix internal coordinates. This is much more flexible approach.

Sure. In this case I have two molecules, can one define some kind of intermolecular pseudo-bonds and constrain those?

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