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• W2000508086 abstract "We report a method for the efficient evaluation of analytic infrared (IR) intensities within generalized Kohn-Sham density functional theory using Gaussian orbitals and periodic boundary conditions. A discretized form of the Berry phase is used to evaluate a periodic dipole moment and its derivatives with respect to in-phase nuclear coordinate displacements. Benchmark calculations are presented for one-dimensional chains of water molecules and poly(paraphenylenevinylene)." @default.
• W2000508086 created "2016-06-24" @default.
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• W2000508086 date "2008-04-28" @default.
• W2000508086 modified "2023-09-26" @default.
• W2000508086 title "Analytical infrared intensities for periodic systems with local basis sets" @default.
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• W2000508086 doi "https://doi.org/10.1103/physrevb.77.165131" @default.
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