Input coordinates used to be adjusted so as to place the center-of-mass in the origin. This is applied now only as far as necessary to match symmetry-related orientation requirements.
Installation defaults for the maximum numbers of atoms, basis functions, et cetera are increased considerably and should accommodate large calculations without adjustment. See the Installation manual.
A new key INCLFILE is available to store for instance personal preferences for standard input items in a separate file and link that to an actually used input, rather than typing in all the preference values each time again.
The SAVE key options has been extended to enable saving scratch files (for instance).
The counting of free (optimization) variables has been modified so as to make them be strictly ascending along the input list of atomic coordinates. This affects the selection of a specified coordinate to focus on in the initial phase of a TS search.
We will start including a list of ADF-related publications (by users) in the standard documentation of the package. This list will (by necessity) not be complete but is meant primarily as a starting point for (other) users to access literature related to their own research. We therefore invite you to send us a reprint of publications with a brief accompanying note containing a one-line characterization of the publication and the program's relevance for it and two or three keywords.
