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How do I adjust the value of (or change in any way) some internal coordinates in an existing geometry?

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How do I adjust the value of (or change in any way) some internal coordinates in an existing geometry?

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NWChem provides the adjust keyword on the GEOMETRY directive E.g., force the bond angle in an existing geometry for water to be 103.0 degrees. Here, the initial geometry is input, but it could have come from any source, including a previous optimization.

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