The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code


The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in the CRYSTAL06 program, that uses a gaussian type basis set, for systems periodic in 1D (polymers), 2D (slabs), 3D (crystals) and, as a limiting case, 0D (molecules), which enables comparison with molecular codes. CPHF is applied to the calculation of the polarizability alpha of LiF in… (More)
DOI: 10.1002/jcc.20905


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