04 Crystal Features and Algorithms.pdf - An overview of the structure and features of the CRYSTAL program Claudio M Zicovich Wilson Aut U of the Morelos

04 Crystal Features and Algorithms.pdf - An overview of the...

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C. Zicovich An overview of the structure and features of the CRYSTAL program Carla Roetti and Roberto Dovesi Slides adapted from previous talks by Turin, september 2016 1 Claudio M. Zicovich Wilson Aut. U. of the Morelos State, Mexico
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C. Zicovich SCF+G ˘ Energy and gradients with respect to atomic fractional coordinates and cell parameters. The optimizer (many SCF+G calculations) ˘ Equilibrium Structure Hessian (many SCF+G calculations) semi analytical (numerical derivatives of the analytic gradients) ˘ Vibrational frequencies and elastic tensors Coupled Perturbed Hartree-Fock (or Kohn-Sham) Perturbation theory, integrals as above, SCF schemes (SCF1 and SCF2 ) ˘ polarizability, first and second hyperpolarizability, analytical IR and RAMAN intensities…. analytical PIEZOELECTRIC and PHOTOELASTIC tensors The macro structure of CRYSTAL (a) 2 Turin, september 2016
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C. Zicovich SCF+G ˘ Energy and gradients with respect to atomic fractional coordinates and cell parameters. The optimizer (many SCF+G calculations) ˘ Equilibrium Structure (Zicovich: Tuesday) Hessian (many SCF+G calculations) semi analytical (numerical derivatives of the analytic gradients) ˘ Vibrational frequencies and elastic tensors Coupled Perturbed Hartree-Fock (or Kohn-Sham) Perturbation theory, integrals as above, SCF schemes (SCF1 and SCF2 ) ˘ polarizability, first and second hyperpolarizability, analytical IR and RAMAN intensities…. analytical PIEZOELECTRIC and PHOTOELASTIC tensors The macro structure of CRYSTAL (a) 2 Turin, september 2016
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C. Zicovich SCF+G ˘ Energy and gradients with respect to atomic fractional coordinates and cell parameters. The optimizer (many SCF+G calculations) ˘ Equilibrium Structure (Zicovich: Tuesday) Hessian (many SCF+G calculations) semi analytical (numerical derivatives of the analytic gradients) ˘ Vibrational frequencies and elastic tensors (Dovesi: Thursday) Coupled Perturbed Hartree-Fock (or Kohn-Sham) Perturbation theory, integrals as above, SCF schemes (SCF1 and SCF2 ) ˘ polarizability, first and second hyperpolarizability, analytical IR and RAMAN intensities…. analytical PIEZOELECTRIC and PHOTOELASTIC tensors The macro structure of CRYSTAL (a) 2 Turin, september 2016
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C. Zicovich SCF+G ˘ Energy and gradients with respect to atomic fractional coordinates and cell parameters. The optimizer (many SCF+G calculations) ˘ Equilibrium Structure (Zicovich: Tuesday) Hessian (many SCF+G calculations) semi analytical (numerical derivatives of the analytic gradients) ˘ Vibrational frequencies and elastic tensors (Dovesi: Thursday) Coupled Perturbed Hartree-Fock (or Kohn-Sham) Perturbation theory, integrals as above, SCF schemes (SCF1 and SCF2 ) ˘ polarizability, first and second hyperpolarizability, analytical IR and RAMAN intensities…. (Maschio: Thursday) analytical PIEZOELECTRIC and PHOTOELASTIC tensors The macro structure of CRYSTAL (a) 2 Turin, september 2016
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C. Zicovich SCF+G ˘ Energy and gradients with respect to atomic fractional coordinates and cell parameters.
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