Errors Repaired

Bond energies (ADF) in LARGE molecules with COMPOUND fragments, or with single-atom IONIC fragments could be wrong (errors up to 1eV or more!) as a result of incorrectly ignoring electrostatic monopole interactions over larger distances. If you have done such calculations with ADF2.3 we recommend that you carefully check the results, and if feasible compare the data against calculations that use neutral single-atom fragments and/or against ADF1999. For the latter, please be aware that other improvements may also cause some (smaller) differences in results.

DENSF went wrong when higher virtual orbitals were processed while at least one lower one was skipped, producing incorrect data for the higher orbitals.

Frequency calculations (ADF) in T(D) symmetry with a large number of atoms and/or a large number of basis functions could cause overflow of data arrays, resulting in (often) an error abort, depending on what other data were overwritten exactly.

The Level Shifting procedure sometimes processed data incorrectly, leading to unintended changes in orbital energies during the SCF. Usually, this was rather counter-productive in terms of convergence speed although it did not affect the final density and related properties like the energy.

A frequency run could not start by using the TAPE21 file from a non-frequency run as a restart file (to pick up converged geometry data, for instance)

Parallel execution on SGI Power Challenge (maybe also Origin2000) failed when using more than 14 CPUs.

Mulliken populations in BAND did not always reflect the crystal symmetry correctly.

The ORBPOP key didn't work in BAND.

Symmetry breaking by an homogeneous electric field (ADF) was not handled correctly for the infinite symmetries D(lin), C(lin) and ATOM.

Linear Transit variables would change in the wrong direction when the FIRST reference to it has a negative sign in the input file.

The following error messages have been analyzed and (hopefully) cured:

'wrong index block read'. Note that this error may also show up when a fragment calculation failed and you incorrectly try to use the resulting fragment file. Usually, however, such attempt will give another error: 'Wrong Superindex' or something similar.

'no vectors in mergev'. This was a numerical threshold problem.

'Lowdin is not a linear combination of ETAS'. This error occurred when the Create database file contained core orbital expansion sets for higher l-values, while no corresponding core orbitals were actually present.

Usage of PW86 or PW91 XC functionals could result in a core dump. Cause: use of uninitialized variables. Fortunately, this occurred in terms that weren't used anyway, so if the computation completed successfully, the results should be fine. On some machines, however, processing the uninitialized variables resulted in a crash.