Faculty for Chemistry and Pharmacy - Group of Prof. Zipse

Cartesian Coordinates

Geometry optimization in cartesian coordinates is selected using the


keyword. This option works with whatever coordinates are supplied in the input file. In terms of efficiency, the optimization in cartesian coordinates is usually inferior to both, the optimization in internal as well as in redundant internal coordinates. In a few cases, however, it represents one additional possibility to save an optimization that is difficult or impossible to do with the other two methods.