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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 Universit es, 4 Place Jussieu, 75232 Paris CEDEX 05, France9Departament de Qu mica F sica, Universitat de BarcelonaDiagonal 647, Barcelona, Spain10Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione industriale,Universit`a di Napoli Federico I Via Cintia (Complesso di Monte S.)

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-Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of Density-Functional Theory) can be used.

  Introduction, Theory, Kofc, Hartree, Crystal17

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