Updates Included in DSParFit 2.0

The following extensions, improvements or corrections to DSParFit 1.0 are included in Versions 2.0 and later.

Changes to the Channel-4 Experimental Data File

In order to facilitate the treatment of multiple electronic states, a new labelling scheme for electronic states has been introduced. In place of the ordered integers IEP and IEPP for identifying a given state, whose value would have to be modified if one wished to change the selection of states being considered, the user is expected to devise a permanent two-character alphameric label (e.g., X0, b1, A2, F+, ... etc.) for each electronic state of the system of interest. A pair of these labels would be associated with each band or group of input data, and if a user wished to perform an analysis neglecting a particular state, or to change the order in which the states were treated, those choices would be controlled by the Channel-5 instruction data file, and no changes to the actual experimental data file would be necessary. The two-character state labels may have any pattern convenient to the user with the exception of the four combinations FS, PA, BV and WI which are reserved for identifying special data types (see the program manual).

The parity labels EFP and EFPP (= +1 or -1) used to be read in as part of the band identification, which required the input data for a given vibrational band to be sorted and different e/f transition combinations read in separately. In version 2.0 these parity labels are read in with each experimental datum, which allows all of the data for a given band to be kept together, and will facilitate future extension of the code for treating non-singlet states.

For users of DSParFit 1.0 who wish to convert existing experimental {filename}.4 data files to the new format in an automated manner, a 'perl' string-conversion program may be accessed using the following link: Data Conversion Script.

Other Changes

On going from Version 1.0 to later version, a number of changes were made to the format and arrangement of the Channel-5 data file containing the instructions for running the fit. It is not useful to detail them here, and a reader is encouraged to simply study the data file structure described in the current program manual.

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