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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…
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Keywords:
component scaled;
ionization energies;
method;
spin component ... See more keywords
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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,…
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Keywords:
potential energy;
spin component;
energy surfaces;
excitation energies ... See more keywords