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- W2912496126 abstract "A new semi-atomic-orbital- based algorithm for a two-component spin-orbit (SO) equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method using mean-field SO integrals is reported. The new algorithm removes the major computational bottlenecks of a SO-EOM-CCSD calculation associated with the evaluation, storage, and processing of the H¯ab,cd elements in the similarity-transformed Hamiltonian involving four virtual orbital labels. The partial recovery of spin symmetry in the present algorithm reduces the storage requirement by an order of magnitude and the floating point operation count for the evaluation of the ladder-like term by a factor of three to four. EOM-CCSD calculations of excited states in the triiodide ion (I3−) using the exact two-component Hamiltonian in combination with atomic mean-field SO integrals (X2CAMF) are reported as a validation of the implementation and also as a demonstration of the capability of the new algorithm to correlate extended virtual spaces. X2CAMF-EOM-CCSD calculations of the ground and excited states in As2, Sb2, and Bi2 are also presented and compared with the available experimental studies. An analysis based on the computed spectroscopic constants as well as the compositions of the excited-state wavefunctions strongly supports a new assignment for the lowest 2u and 0u− levels in the photoelectron spectrum of Bi2." @default.
- W2912496126 created "2019-02-21" @default.
- W2912496126 creator A5033808182 @default.
- W2912496126 creator A5043818179 @default.
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- W2912496126 date "2019-02-15" @default.
- W2912496126 modified "2023-10-02" @default.
- W2912496126 title "Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals" @default.
- W2912496126 cites W1127961892 @default.
- W2912496126 cites W1968633753 @default.
- W2912496126 cites W1970463337 @default.
- W2912496126 cites W1970615457 @default.
- W2912496126 cites W1972397749 @default.
- W2912496126 cites W1974914490 @default.
- W2912496126 cites W1980752485 @default.
- W2912496126 cites W1984517305 @default.
- W2912496126 cites W1986053241 @default.
- W2912496126 cites W1987753670 @default.
- W2912496126 cites W1988991242 @default.
- W2912496126 cites W1989988452 @default.
- W2912496126 cites W1990904996 @default.
- W2912496126 cites W2001595895 @default.
- W2912496126 cites W2003518879 @default.
- W2912496126 cites W2003962550 @default.
- W2912496126 cites W2004113418 @default.
- W2912496126 cites W2012868161 @default.
- W2912496126 cites W2013638696 @default.
- W2912496126 cites W2016581123 @default.
- W2912496126 cites W2017904057 @default.
- W2912496126 cites W2018836797 @default.
- W2912496126 cites W2021908552 @default.
- W2912496126 cites W2028327992 @default.
- W2912496126 cites W2028974637 @default.
- W2912496126 cites W2029954080 @default.
- W2912496126 cites W2030380628 @default.
- W2912496126 cites W2033889724 @default.
- W2912496126 cites W2035215402 @default.
- W2912496126 cites W2043121967 @default.
- W2912496126 cites W2045783160 @default.
- W2912496126 cites W2050155889 @default.
- W2912496126 cites W2054063571 @default.
- W2912496126 cites W2055770627 @default.
- W2912496126 cites W2055863182 @default.
- W2912496126 cites W2057249939 @default.
- W2912496126 cites W2059807451 @default.
- W2912496126 cites W2062714454 @default.
- W2912496126 cites W2063803798 @default.
- W2912496126 cites W2063958564 @default.
- W2912496126 cites W2064149169 @default.
- W2912496126 cites W2064577912 @default.
- W2912496126 cites W2065716066 @default.
- W2912496126 cites W2066481445 @default.
- W2912496126 cites W2066621311 @default.
- W2912496126 cites W2069545642 @default.
- W2912496126 cites W2078445979 @default.
- W2912496126 cites W2078901560 @default.
- W2912496126 cites W2079874762 @default.
- W2912496126 cites W2084665482 @default.
- W2912496126 cites W2091825943 @default.
- W2912496126 cites W2094403162 @default.
- W2912496126 cites W2094692228 @default.
- W2912496126 cites W2095116610 @default.
- W2912496126 cites W2100949693 @default.
- W2912496126 cites W2108432385 @default.
- W2912496126 cites W2120810117 @default.
- W2912496126 cites W2124648522 @default.
- W2912496126 cites W2140467282 @default.
- W2912496126 cites W2272597834 @default.
- W2912496126 cites W2301450549 @default.
- W2912496126 cites W2316561609 @default.
- W2912496126 cites W2329916542 @default.
- W2912496126 cites W2486872440 @default.
- W2912496126 cites W2579961480 @default.
- W2912496126 cites W2625340301 @default.
- W2912496126 cites W2789525207 @default.
- W2912496126 cites W2790094035 @default.
- W2912496126 cites W2797564616 @default.
- W2912496126 cites W2883594943 @default.
- W2912496126 cites W3102819968 @default.
- W2912496126 cites W3105117299 @default.
- W2912496126 cites W4232052705 @default.
- W2912496126 cites W4237354979 @default.
- W2912496126 cites W4238661320 @default.
- W2912496126 cites W4254809498 @default.
- W2912496126 cites W761154916 @default.
- W2912496126 cites W2169895883 @default.
- W2912496126 doi "https://doi.org/10.1063/1.5081715" @default.
- W2912496126 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30795663" @default.
- W2912496126 hasPublicationYear "2019" @default.
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