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In reaction path optimization, such as the calculation of a minimum energypath (MEP) between given reactant and product configurations of atoms, it isadvantageous to start with an initial guess where close proximity of atoms isavoided and bonds are not unnecessarily broken only to be reformed later. Whenthe configurations of the atoms are described with Cartesian coordinates, alinear interpolation between the endpoints can be problematic, and a betteroption is provided by the so-called image dependent pair potential (IDPP)approach where interpolated pairwise distances are generated to form anobjective function that can be used to generate an improved initial path. Whenstarted with a linear interpolation, this method can, however, still lead tounnecessary bond breaking in, for example, reactions where a molecular subgroupundergoes significant rotation. In the method presented here, this problem isaddressed by constructing the path gradually, introducing images sequentiallystarting from the vicinity of the endpoints while the distance between imagesin the central region is larger. The distribution of images is controlled bysystematically scaling the tightness of springs acting between the images untilthe desired number of images is obtained and they are evenly spaced. Thisprocedure generates an initial path on the IDPP surface, a task that requiresinsignificant computational effort, as no evaluation of the energy of thesystem is needed. The calculation of the MEP, typically using electronicstructure calculations, is then subsequently carried out in a way that makesefficient use of parallel computing with the nudged elastic band method.Several examples of reactions are given where the linear interpolation IDPP(LI-IDPP) method yields problematic paths with unnecessary bond breaking insome of the intermediate images, while the sequential IDPP (S-IDPP) methodyields pat

Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image Dependent Pair Potential Surface