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Showing 1 to 2 of 2 for “"spin adaptation"”.
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Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations
… yields inaccurate excitation energies and large spin contamination with CCSD. CC3 somewhat improves this for select states, but discrepancies between CC and multireference results for certain states exist and likely arise from the lack of spin adaptation in conventional spin-orbital CC. Next, …
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Efficient automated implementation of higher-order many-body methods in quantum chemistry
… in the standard HEAT framework. New spin- integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with …