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- W1127961892 endingPage "064102" @default.
- W1127961892 startingPage "064102" @default.
- W1127961892 abstract "We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results." @default.
- W1127961892 created "2016-06-24" @default.
- W1127961892 creator A5001279277 @default.
- W1127961892 creator A5017686746 @default.
- W1127961892 creator A5034152500 @default.
- W1127961892 creator A5034771602 @default.
- W1127961892 creator A5040327456 @default.
- W1127961892 date "2015-08-11" @default.
- W1127961892 modified "2023-10-12" @default.
- W1127961892 title "Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations" @default.
- W1127961892 cites W1127961892 @default.
- W1127961892 cites W1485111979 @default.
- W1127961892 cites W1507258491 @default.
- W1127961892 cites W1556987346 @default.
- W1127961892 cites W1602091097 @default.
- W1127961892 cites W1677218236 @default.
- W1127961892 cites W1963668304 @default.
- W1127961892 cites W1964395868 @default.
- W1127961892 cites W1967797015 @default.
- W1127961892 cites W1973905379 @default.
- W1127961892 cites W1977191435 @default.
- W1127961892 cites W1980752485 @default.
- W1127961892 cites W1981400522 @default.
- W1127961892 cites W1982201970 @default.
- W1127961892 cites W1982985312 @default.
- W1127961892 cites W1985800957 @default.
- W1127961892 cites W1987440594 @default.
- W1127961892 cites W1987574885 @default.
- W1127961892 cites W1992259142 @default.
- W1127961892 cites W1992262102 @default.
- W1127961892 cites W1993512104 @default.
- W1127961892 cites W2000637924 @default.
- W1127961892 cites W2005207642 @default.
- W1127961892 cites W2012868161 @default.
- W1127961892 cites W2013638696 @default.
- W1127961892 cites W2015287785 @default.
- W1127961892 cites W2015714539 @default.
- W1127961892 cites W2016293616 @default.
- W1127961892 cites W2019945657 @default.
- W1127961892 cites W2022018718 @default.
- W1127961892 cites W2022970792 @default.
- W1127961892 cites W2024504027 @default.
- W1127961892 cites W2025479765 @default.
- W1127961892 cites W2026172453 @default.
- W1127961892 cites W2028438060 @default.
- W1127961892 cites W2028974637 @default.
- W1127961892 cites W2030380628 @default.
- W1127961892 cites W2031120629 @default.
- W1127961892 cites W2032334443 @default.
- W1127961892 cites W2032502823 @default.
- W1127961892 cites W2034197707 @default.
- W1127961892 cites W2038617742 @default.
- W1127961892 cites W2042506700 @default.
- W1127961892 cites W2046197522 @default.
- W1127961892 cites W2048446417 @default.
- W1127961892 cites W2049385139 @default.
- W1127961892 cites W2052328723 @default.
- W1127961892 cites W2053674462 @default.
- W1127961892 cites W2054063571 @default.
- W1127961892 cites W2054698946 @default.
- W1127961892 cites W2055524359 @default.
- W1127961892 cites W2057249939 @default.
- W1127961892 cites W2059485694 @default.
- W1127961892 cites W2065305873 @default.
- W1127961892 cites W2066481445 @default.
- W1127961892 cites W2066596748 @default.
- W1127961892 cites W2069106944 @default.
- W1127961892 cites W2071031731 @default.
- W1127961892 cites W2073166702 @default.
- W1127961892 cites W2076849364 @default.
- W1127961892 cites W2080727628 @default.
- W1127961892 cites W2083354755 @default.
- W1127961892 cites W2083841638 @default.
- W1127961892 cites W2091799427 @default.
- W1127961892 cites W2094403162 @default.
- W1127961892 cites W2095747999 @default.
- W1127961892 cites W2097745046 @default.
- W1127961892 cites W2100949693 @default.
- W1127961892 cites W2104631894 @default.
- W1127961892 cites W2105050546 @default.
- W1127961892 cites W2108105428 @default.
- W1127961892 cites W2114236061 @default.
- W1127961892 cites W2117039125 @default.
- W1127961892 cites W2117441655 @default.
- W1127961892 cites W2117610958 @default.
- W1127961892 cites W2130400730 @default.
- W1127961892 cites W2140467282 @default.
- W1127961892 cites W2144079565 @default.
- W1127961892 cites W2145328902 @default.
- W1127961892 cites W2153966868 @default.
- W1127961892 cites W2157456092 @default.
- W1127961892 cites W2161308616 @default.
- W1127961892 cites W2163308399 @default.
- W1127961892 cites W2168319023 @default.
- W1127961892 cites W2168830046 @default.
- W1127961892 cites W2177252302 @default.
- W1127961892 cites W2279515881 @default.
- W1127961892 cites W2312693140 @default.