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On the use of symmetry‐adapted crystalline orbitals in SCF‐LCAO periodic calculations. I. The construction of the symmetrized orbitals
Author(s) -
ZicovichWilson C. M.,
Dovesi R.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)67:5<299::aid-qua3>3.0.co;2-q
Subject(s) - linear combination of atomic orbitals , atomic orbital , character (mathematics) , basis set , basis (linear algebra) , symmetry (geometry) , complete active space , space (punctuation) , group (periodic table) , quantum mechanics , physics , slater type orbital , theoretical physics , chemistry , mathematics , geometry , molecule , computer science , electron , operating system
A computational procedure for generating space‐symmetry‐adapted Bloch functions (BF) is presented. The case is discussed when BF are built from a basis of local functions (atomic orbitals [AOs]). The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation, it does not require as an input character tables or related data, since this information is automatically generated starting from the space group symbol and the AO basis set. Formal aspects of the method, not available in textbooks, are discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 299–309, 1998