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1.2 Technical remarks, TerminologyA few words about ADF as regards its technical setup and the names and abbreviations used in this manual. References to these will be made in the discussion of output and print switches. Basis functions and orbitalsCartesian function sets, spurious components Frozen core: Core Orbitals and Core Functions Symmetry Orthonormal basis Fragments Summary of functions and orbitals Fit functions Three-step build-up of the bonding Transition State procedure | |