Data for A new diabatization scheme for direct quantum dynamics : procrustes diabatization

Calculations on the well-studied molecular systems LiF and the butatriene cation, using both Procrustes diabatization and the previously implemented propagation and projection diabatization schemes, have allowed detailed comparisons to be made which indicate that the new method combines the best features of the older approaches; it generates smooth surfaces which cross at the correct molecular geometries, reproduces interstate couplings accurately and hence allows the correct modelling of non-adiabatic dynamics.<br><br>Data record consists of a zip archive, organised into sub-folders containing the raw data and GNUplot files, and an accompanying readme file.

Data files are stored as ASCII text. Two directories (labelled but or lif) correspond to the calculations performed for either butatriene or lithium fluoride. The directories labelled 'proc' refer to the Procrustes diabatization, 'proj' refer to the Projection diabatization scheme of Robertson et al, and 'prop' refer to the propagation diabatization of Richings and Worth.