Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization Energies.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00638
Abstract: A practical, accurate, and cost- and implementation-free method (ΔMP2-SOS(IP)) for the calculation of vertical ionization potentials is proposed. The simple method is based on a single-step, a diagonal, frequency-independent approximation to the second-order self-energy expression… read more here.
Keywords: component scaled; ionization energies; method; spin component ... See more keywords
Accuracy of spin-component scaled CC2 excitation energies and potential energy surfaces.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00676
Abstract: Benchmark calculations with the Spin-Component-Scaled CC2 variants SCS-CC2 and SOS-CC2 are presented for the electronically excited valence and Rydberg states of small and medium sized molecules. Besides the vertical excitation energies and excited state gradients,… read more here.
Keywords: potential energy; spin component; energy surfaces; excitation energies ... See more keywords