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CRYSTAL17

CRYSTAL17

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(’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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