CRYSTAL17

CRYSTAL17 User 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. Casassa11 Theoretical Chemistry Group - University of TurinDipartimento di Chimica IFMVia Giuria 5 - I 10125 Torino - Italy2 Centro de Investigaci on en Ciencias, Universidad Aut onoma del Estado de Morelos,Av. Universidad 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) Mexico3 Facult e des Sciences et Technologies, Universit e de LorraineBP 70239, Boulevard des Aiguillettes 54506 Vandoeuvre-l es-Nancy Cedex, France4 Institut f ur Elektrochemie, Universit at UlmAlbert-Einstein-Allee 47, 89081 Ulm, Germany5 Computational Science & Engineering Department - STFC DaresburyDaresbury, Warrington, Cheshire, UK WA4 4AD6 Department of Chemistry, Imperial CollegeSouth Kensington Campus, London, e-Research Centre, University of Oxford, 7 Keble Road, OX1 3QG, Oxford, UK8 Institut des Sciences de la Terre de Paris (UMR 7193 UPMC-CNRS),UPMC, Sorbonne Universit es, 4 Place Jussieu, 75232 Paris CEDEX 05, France9 Departament de Qu mica F sica, Universitat de BarcelonaDiagonal 647, Barcelona, Spain10 Dipartimento di I

H CRYSTAL17 versus CRYSTAL14 422 I Acronyms 426 Bibliography 428 Subject index 445 7. Chapter 1 Introductory Remarks 1.1 Introduction The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-

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