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Gaussian and plane waves

J. Vandevondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Flutter (2005) Quickstep Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comp. Phys. Comm. 167, p. 103... [Pg.277]

G. Lippert, J. Hutter, and M. Parrinello (1997) A hybrid Gaussian and plane wave density functional scheme. Mol. Phys. 92(3), pp. 477-487... [Pg.313]

In 2009, the calculation of the NMR chemical shifts and EPR g tensors was extended to the Gaussian and plane wave code CP2k [76]. Weber et al. performed several test calculations with good agreement with experimental results. Additionally, the NMR shifts in isolated as well as hydrated adenine were calculated. [Pg.135]

Quickstep Gaussian and plane wave Pseudo-potential www.cp2k.org/ about... [Pg.179]

See other pages where Gaussian and plane waves is mentioned: [Pg.338]    [Pg.16]    [Pg.289]    [Pg.314]    [Pg.67]    [Pg.67]    [Pg.68]    [Pg.68]    [Pg.71]    [Pg.123]    [Pg.110]    [Pg.178]    [Pg.138]    [Pg.20]    [Pg.20]    [Pg.26]    [Pg.571]    [Pg.204]   
See also in sourсe #XX -- [ Pg.123 ]



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Gaussian wave

Plane waves

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