Import Coordinates...

Use this menu command to import the geometry of your molecule from file.

You can import coordinates from a .runkf file generated by BAND, a .t21 file generated by ADF, from a .band file as saved by BANDinput, or from a text file (for example, a .mol or a .xyz file).

If you import coordinates from a .t21 file note that the extension must be .t21. A name like 'TAPE21' will not work. Also, bond information and lattice vectors are not present, just the coordinates are imported and bonds will be guessed (and no distinction will be made between different kinds of bonds).

Importing from a .runkf, or .band file is straight-forward: coordinates, bond information and lattice vectors are present so you will get exactly what you saved.

Importing from a .mol file will also give you both the coordinates and bond information of the file, but not the lattice vectors.

Importing from a text file is rather flexible: BANDinput needs three real numbers next to each other. These will be interpreted as x, y and z coordinate. One additional integer or the abbreviation of an element is also needed to identify the kind of atom.

To be recognized as real, the real number must contain a '.' (dot), and at least one digit before or after the dot. Real numbers with exponents (E or D) are not recognized.

If an integer is used to specify the element (the nuclear charge), it may not contain a '.' (dot).

Bond information and lattice vectors are not imported, even if present in your file (unless importing from a .band file). After you have imported some coordinates, BANDinput tries to guess the bonds between the imported atoms. This might not be very accurate.

Z-matrix import is not available.

Directly after the 'Import Coordinates...' command the newly imported atoms are selected. This makes it easy to reposition them with respect to other atoms that may already be present, remove the automatically guessed bonds, or use other operations on the newly imported atoms and bonds.