Starting from ADF2009.01 it is easy to make different isotopes or elements if one uses the ATOMPROPS key in combination with the BASIS key. Typical use would be for the nuclear mass.
ATOMPROPS
Atom.name {m=mass} {q=Q}
...
End
mass
The atomic mass, in atomic mass units, which will then override the default value for the indicated chemical element. If not supplied for a J-element it will be set to the atomic mass of the standard chemical element with nuclear charge A, where A equals Q rounded to the nearest integer, but not smaller than 1 and not larger than 118.
Q
The nuclear charge. The q= option must be used for a J-element.
It must not be used for standard chemical elements.
Example with three different isotopes of hydrogen:
Atoms N 0.000000 0.000000 0.010272 H -0.471582 -0.816803 0.407861 H.D 0.943163 0.000000 0.407861 H.T -0.471582 0.816803 0.407861 End AtomProps H.D m=2.014101778 H.T m=3.01604927 End Basis Type TZP End
Starting from ADF2006.01 the BASIS key recognizes elements denoted with Gh.atom in the ATOMS key as being ghost atoms. Thus for ghost atoms one does not need the ATOMPROPS keyword. When you use ghost atoms within your ADF calculation ADF will read the basis file that you provide as usual. However, starting from ADF2009.01 the core section will be skipped automatically. That is, even if the basis file specifies a frozen core ADF will treat it as if no frozen core is present. Thus, one no longer needs to edit the basis files, or to switch to all-electron basis files to use ghost atoms. The atom name must begin with the standard one- or two-character symbol for the chemical element: Gh.H, Gh.He, Gh.Li, and so on. Optionally it may be appended by .text, where text is any string (not containing delimiters). Examples: Gh.H, Gh.Mn.3p, Gh.Cu.dz-new.
