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Quasi-Particle Self-Consistent GW for Molecules

Kaplan, F. ; Harding, M. E. ; Seiler, C. ; Weigend, F. ; Evers, F. ; van Setten, M. J.


We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the ...


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