Standard output

ADF is a program that lends itself particularly well for chemical analysis. This is a direct result of the fragment-based approach, where properties of the molecule are related to the properties of the constituent fragments, which is precisely how the chemist thinks. Molecular Orbitals are (optionally) analyzed extensively as how they are composed from occupied and virtual fragment orbitals. This inherently implies a large amount of output. Even computations on small molecules may produce startlingly many pages of output. This is not necessarily so because you can regulate the production of output in detail. Obviously, some kind of default production of output had to be implemented. The field of ADF users is so wide and diverse that it is hard to satisfy everybody as regards this default level of output. Depending on your purposes the automatic settings, which determine how much output is generated without instructions to the contrary, may yield boringly many numbers that you just skip through in search for the one value you're interested in, or it may be widely insufficient. Therefore, take notice of the possibilities to regulate output.

Above all, however get familiar with the analysis tools that adf provides to see in what ways these may help to interpret your results. In a later chapter a global description of output is given as it is normally produced. The chapter below gives an introduction in some of the essential features of ADF, which may be sufficiently different from what you are used to in other Quantum Chemistry codes to deserve your attention.

 

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