Optimisation of Basis Sets and Pseudopotentials

Optimisation of Basis sets and Pseudopotentials Sanliang Ling University College London 4th CP2K Tutorial, 31st August 4th September 2015, Zurich Electronic structure methods in CP2K. GPW: Gaussian and plane waves method -Goedecker-Teter-Hutter Pseudopotentials -Gaussian Basis sets for valence electrons GAPW: Gaussian and augmented plane waves method -all electron calculations 2. LCAO. LCAO: Linear Combination of Atomic Orbitals MO coefficient atomic orbital molecular orbital (MO). (unknown) ( Basis function). Jensen, Introduction to Computational Chemistry, Wiley (2007). 3. Gaussian type orbitals (GTOs). normalisation exponent: constant width of orbital sum of lx, ly, lz determines type of orbital: 0 for s, 1 for p, 2 for d, 3 for f, etc Jensen, Introduction to Computational Chemistry, Wiley (2007).

9 Basis set for GPW calculations ¾MOLOPT basis sets: basis sets optimised from molecular calculations, see ‘BASIS_MOLOPT’ ¾‘DZVP-MOLOPT-SR-GTH’ for solids (‘SR’ denotes shorter range, i.e. less and thus less diffuse primitives) ¾always check the basis set convergence (DZVP/TZVP/…) ¾do not use SZV for production run ¾more basis sets for GTH pseudos can …

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  Sets, Basis, Optimisation, Pseudopotentials, Basis set, Optimisation of basis sets and pseudopotentials

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