A SYMMETRICAL ORTHOGONAL TRANSFORMATION APPLIED TO MOLECULAR-GEOMETRYOPTIMIZATIONS CONSTRAINED ON A HYPERSPHERE

In a recent paper Celani et al. (Chem. Phys. Lett. 243 (1995) 1) prese nted a method to perform constrained geometry optimization of stationa ry points on the surface of a hypersphere which uses the parameterizat ion of a unitary matrix. Employing a rank-1 symmetric orthogonal trans formation we present an algorithm that has some analogy with the algor ithm of Celani et al. The method is applied to the calculation of the intrinsic reaction coordinate reaction path of an elementary reaction.