ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS - I - THE CONSTRUCTION OF THE SYMMETRIZED ORBITALS

A computational procedure for generating space-symmetry-adapted Bloch functions (BF) is presented. The case is discussed when BF are built f rom a basis of local functions (atomic orbitals [AOs]). The method, wh ich is completely general in the sense that it applies to any space gr oup and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation, it does not require as an in put character tables or related data, since this information is automa tically generated starting from the space group symbol and the AO basi s set. Formal aspects of the method, not available in textbooks, are d iscussed. (C) 1998 John Wiley & Sons, Inc.