Research Tools


The PyFrag 2017 program is a wrapper for the Amsterdam Density Functional (ADF) package which facilitates routine explorations and analyses (in terms of user-defined fragments) of one- or multidimensional potential energy surfaces with the Amsterdam Density Functional (ADF) package. PyFrag enables in particular a user-friendly analysis of reaction paths in terms of the extended Activation Strain model of chemical reactivity. PyFrag 2017 is a completely new, rewritten version of the program that appeared originally in 2007. For more details, click here.


The QUILD (QUantum-regions Interconnected by Local Description) program has been developed for enabling calculations through multi-level approaches, in which different computational treatments are used for different regions of the system under study, see the separate QUILD manual.


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