Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra
Carlos E. V. de Moura,
Alexander Yu. Sokolov
Abstract:We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code generation, and density fitting, our implementation can perform calculations for molecules with more than 1500 molecular orbitals, incorporating static and dynamic correlation in the ground and excited electronic states. We demonstrate the capabilities of MR-ADC methods by simula… Show more
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