Class AdfReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class AdfReader
    extends SlaterReader
    TODO: adf-2007.out causes failure reading basis functions A reader for ADF output. Amsterdam Density Functional (ADF) is a quantum chemistry program by Scientific Computing & Modelling NV (SCM) (http://www.scm.com/).

    Molecular coordinates, energies, and normal coordinates of vibrations are read. Each set of coordinates is added to the ChemFile in the order they are found. Energies and vibrations are associated with the previously read set of coordinates.

    This reader was developed from a small set of example output files, and therefore, is not guaranteed to properly read all ADF output. If you have problems, please contact the author of this code, not the developers of ADF.

    Added note (Bob Hanson) -- 1/1/2010 -- Trying to implement reading of orbitals; ran into the problem that the atomic Slater description uses Cartesian orbitals, but the MO refers to spherical orbitals.

    Version:
    1.0
    Author:
    Bradley A. Smith (yeldar@home.com)