Comparing data from several molecules

ADFview can handle more than one molecule at the same time. You can show fields for different molecules in the same window, you can create calculated fields to see differences, and so on.

The different molecules may come from different files, or from one result file containing multiple geometries. An example of the first situation would be two different calculations, with different XC potential, resulting in two different .t21 files. An example of the second would be the .t21 file from a NEB calculation. That file contains the information for all images, so you can see how (for example) the HOMO changes from image to image.

To add a new molecule from a different file, just open an additional file using the Open menu command from the File menu.