Errors Repaired

The Compaq release of ADF1999 failed on any substantial calculation, due to an overflow of the stack. Although this was not due to an error in the program, being a Compaq specific problem, we have solved it by reprogramming the involved routines.

The COSMO implementation in ADF1999 contained several major errors. Usually they 'only' caused the program to crash. Occasionally, the problems affected also the numerical results in a calculation that terminated normally. All problems in this functionality that we have encountered have been repaired; all related errors that were reported to us now run correctly.

IRC calculations often failed to proceed correctly, either by quickly going astray or by convergence problems with the point-by-point geometry optimizations. Another error that could show up was a sudden swap of coordinates, resulting of course in an energy jump and failure to produce anything meaningful.

Volume maps generated with Cerius2 were (almost) a factor 2 wrong in size. (The program mixed up bohr and angstrom units of length). The error was, in fact, not in the Cerius2 software but in the densf utility program in ADF, so to repair it you have to download the new version of densf.

ESR calculations with LDA for the XC functional failed to compute the A-tensor (hyperfine splitting) in a scalar-relativistic spin-unrestricted calculation.

There were a few deviations from the correct symmetry in NMR tensor results. Most of the discrepancies have been solved; the remaining deviations are a few orders of magnitude smaller than before and (probably) related to insignificant numerical issues.

A few minor inaccuracies and (small) numerical errors in relativistic NMR calculations have been corrected. The effects are believed to be small and often insignificant.

The list of atomic coordinates in Z-matrix format in the logfile could have incorrect atom numbering indices, depending on the order of atoms in the input file.

ZORA relativistic calculations sometimes failed with error abort 'SORXR error'

The following error aborts have also been repaired:

'Error 4 Polyhe',

'no convergence bounds'

'TOO MANY TRIES. HULL32'

'inconsistent merge of edges'

'point edge. HULL32'

We have treated the error abort 'BAD ETA INTEGRALS' and the related warning 'INACCURATE ETA INTEGRALS' by tuning the internal precision control in the numerical grid generator. Most of the cases should be cured. Please report any persisting ones.

Relativistic calculations involving ghost atoms in the molecule failed, for instance in a Basis Set Superposition Error calculation.

There was an error in the computation of IR intensities for certain point group symmetries. This resulted in the following message in the logfile: 'WARNING: INFRARED INTENSITIES WRONG'

A computation with an Icosahedral system with an atom in the symmetry point produced garbage results, due to an error in the numerical integration grid around the central atom.
Note: ADF does not support I and I(h) symmetry, but the system may itself have that symmetry (in which case you may run it in, for instance, D(5h) symmetry). The error did not depend on what subgroup symmetry you actually used, only on the fact that the true symmetry is Icosahedral and that it has an atom in the center.

In a spin-unrestricted calculation the printout of one-electron energies for the second spin were (often) wrong.

A particular numerical instability occasionally caused a further slowdown of SCF convergence (or even failure) in BAND for systems with very slow convergence anyway.

Computations on very large molecules sometimes failed with the message 'TOO MANY POINTS. PLGOUT'

RESTARTDOS in BAND sometimes failed (due to non-initialized variables)