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2.5 Precision and Performance

The three main issues that influence the accuracy of a calculation are: integration in real space, integration in k-space, and the quality of the basis set.

The key Accuracy controls (amongst others) the accuracy of the numerical integration scheme (barring a few technicalities the same scheme as used in the molecular ADF code). In the unlikely event that this single parameter does not suffice, you can fine-tune the integration scheme, see the description of the Integration. key-block of the ADF documentation. The other major key influencing the integration in reciprocal space is the KSpace parameter.

General accuracy parameter
Fine tuning integration in real space
Numerical integration in reciprocal space
Basis and fit set
Using the database: BasisDefaults
Manually specifying AtomTypes
Confinement of basis functions
Technical Settings*
Self-consistency
Linear Scaling
Dependency
Screening
Orthogonal Fit
Elliptic integrals
Fermi energy search
IO settings*
IO block size
File limit
Block size
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