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CRYSTAL17

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CRYSTAL17User s ManualApril 20, 2018R. Dovesi, Saunders,1C. Roetti,1R. Orlando,1C. M. Zicovich-Wilson,2F. Pascale,3B. Civalleri,1K. Doll, Harrison,5, Bush,7Ph. D Arco,8M. Llunel,l9M. Caus`a,10Y. No el,8L. Maschio,1A. Erba,1M. R erat,11S. Casassa11Theoretical Chemistry Group - University of TurinDipartimento di Chimica IFMVia Giuria 5 - I 10125 Torino - Italy2Centro de Investigaci on en Ciencias, Universidad Aut onoma del Estado de Morelos,Av. Universidad 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) Mexico3Facult e des Sciences et Technologies, Universit e de LorraineBP 70239, Boulevard des Aiguillettes 54506 Vandoeuvre-l es-Nancy Cedex, France4Institut f ur Elektrochemie, Universit at UlmAlbert-Einstein-Allee 47, 89081 Ulm, Germany5Computational Science & Engineering Department - STFC DaresburyDaresbury, Warrington, Cheshire, UK WA4 4AD6Department of Chemistry, Imperial CollegeSouth Kensington Campus, London, e-Research Centre, University of Oxford, 7 Keble Road, OX1 3QG, Oxford, UK8Institut des Sciences de la Terre de Paris (UMR 7193 UPMC-CNRS),UPMC, Sorbonne U

(’Crystalline Orbital’, CO) as a linear combination of Bloch functions (BF) de ned in terms of local functions (hereafter indicated as ’Atomic Orbitals’, AOs). See Chapter 17. The local functions are, in turn, linear combinations of Gaussian type functions (GTF) whose exponents and coe cients are de ned by input (section 2.2).

  Bloch, Crystal17

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