1.2 Technical remarks, Terminology

A 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 orbitals
Cartesian 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

Copyright Terms of UsePrivacy Policy