Centroid Comparison Script makes a comparison of geometries from Gaussian-log-file using their centroid-point as a reference.

Benefits:

• CCS fixes all disadvantages of ESS
• The central point 𝐶𝑥𝑦𝑧 does not change its position during rotation or displacement of the molecule and depends only on the position of the atoms relative to each other.
• Takes into account the difference between structures even when only one atom is shifted along one coordinate. Example: tautomerism, where a proton can move from one oxygen to its neighbor along only one x/y/z axis).
• Takes into account that the mirror images are the same (because the absolute distances from 𝐶𝑥𝑦𝑧 to each atom are the same).

Disadvantages:

• running CCS takes more time in compare to ESS. To reduce the CCS-search time, it is recommended to reduce the number of structures under consideration, using first ESS and then CCS. In this case, CCS uses results obtained from ESS to find geometrically individual structures.

© 2020 - 2022 Vasily N. Korotenko Please report all suggestion, changes, improvements, and usage to [email protected]