transition state gaussian 03

The program will then locate the transition structure connecting the reactants and products closest to the specified initial geometry. It differs from the operation of the Scan keyword in that a constrained geometry optimization is performed at each point. If you are forming a bond whose length is to be 1. For example, the following input is appropriate for a potential energy surface scan involving the N1-N2-N3-N4 dihedral angle:. If at least 3 such pairs are found, then no angles or dihedrals involving both fragments are added.

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