Miscellaneous

Much more of the ADF sources have been made available (for those who have a license including source code). Released are now major parts of the Time-Dependent DFT, NMR, and Spin-Orbit routines, as well as scattered others.

A few data arrays related to the frozen cores in ADF were written to TAPE21 with one (redundant) element too many. This has been corrected. Consequently, ADF1999, which also reads the redundant array element will fail to read an ADF2000 TAPE21 file. It will abort upon an attempt to read this redundant element.

With the Define key you can assign values (or functions) to identifiers and then use these identifiers rather than numerical data for, say atomic coordinates. Usage of one-character identifiers is not recommended and easily leads to unintended (and sometimes unnoticed) mistakes in the input file. To 'protect' against such situations, 'loud' warnings are issued in standard output as well as in the logfile as soon as you 'Define' one-character variables.