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Bugs, Errors

Installation (compile)-time adjustment of (maximum) memory usage didn't function: the pertaining parameters were rigidly defined within the binary part of the distributed code. Run-time adjustments of memory parameters worked OK.

In some cases ADF wouldn't recognize the true symmetry, finding a lower one instead.

Error abort 'wrong nr of points' repaired.

Calculations that used a TAPE21 (or TAPE13) restart file from a SinglePoint run in a Geometry Optimization failed (because the program assumed the restart file to contain optimization-type data).

Parallel versions on DEC or SGI machines with LARGE memory (more than 2Gb) could fail (due to incorrect memory addressing).

LinearTransit runs without degrees of freedom for optimizations in each LT point aborted with a 'KF error' message.

LinearTransit runs print a survey of the energy along the LT path when the scan is completed. This energy included only the terms used for the computation of gradients, not any post-SCF terms for instance or any correction terms to improve the estimate of the bonding energy. This applied also to the storage of such energy data in the LT section on TAPE21.

The printout of Dipole Moment values along an LT path, at the end of the run, was incorrect. The Dipole Moment values printed in the RESULT sections at the end of each of the restricted optimizations along the LT path, were correct.

Geometry Optimization runs with a dummy atom sometimes failed with an error message 'wrong nr removed'.

An error abort 'ERROR1 PLGIRR' could occur due to too sloppy thresholds in an internal numerical precision test.

Calculations on a molecule that was close to a higher symmetry than actually detected by the program sometimes failed with an error message 'ERROR 1. SYTABL'.

The program evaluated 'mathematical expressions' also in parts of the input file where it was not supposed to do so. This led to errors when supplying, for instance, OCCUPATION numbers for double-group symmetries with labels that end with an asterisk (*).

Unrestricted LinearTransit runs failed with a 'KF' error message like 'non-existing variable'

Due to the allocation of unnecessarily large arrays the program could run out of memory in relatively small calculations on platforms where character-type data are not dynamically, but statically allocated. In particular: Cray platforms.

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