Optimize With Distance Constraint

Geometry Optimization
1

I have have a system consisting of two molecules and Cl- anion. I want to optimize the whole system but maintain the distance (freeze the distance) between the Cl- and the proximal proton on the one molecule.

How can I do this?

thanks!

2

In order to freeze the distance between atoms 1 and 2 use

set optking {
frozen_distance = ("
1 2
")
}

Good luck, have fun!

3

thanks for the help!

4

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