FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313214270> ?p ?o ?g. }

• W4313214270 abstract "Exploration of the tractable size basis set that can provide reliable estimates of computed properties for systems containing heavy elements has been the subject of interest in quantum chemistry over many decades. In this connection, the recently developed segmented all-electron relativistically contracted (SARC) basis set proposed by Rolfes et al. [J. Comput. Chem. 41, 1842 (2020)] appears to be worth studying. In the present attempt, ground and excited state properties of the Ag atom is computed on this basis at the Fock-space multi-reference coupled cluster (FSMRCC) level of theory with four-component relativistic spinors. The computed quantities resulting from the SARC basis are subsequently compared with those obtained using an even-tempered basis to assess the efficacy of the SARC basis. Computations have also been performed with the extended SARC basis to improve the quality of the property of interest. The accuracy of the computed quantities such ionization energy, electron affinity, excitation energies, etc., obtained using the SARC basis at the FSMRCC level of theory demonstrates that the SARC basis (particularly the extended one), which is primarily designed for quantum chemical calculations at the two-component scalar relativistic level for systems containing heavy atoms, can be used for fully relativistic calculations. The magnetic dipole hyperfine structure constant A, oscillator strengths f and transition rates Afi calculated using the SARC basis also agree well with the experiment and with the available theoretical estimates." @default.
• W4313214270 created "2023-01-06" @default.
• W4313214270 creator A5051645401 @default.
• W4313214270 creator A5085692539 @default.
• W4313214270 date "2022-12-01" @default.
• W4313214270 modified "2023-10-01" @default.
• W4313214270 title "Theoretical investigations of electronic spectra of silver atom using all-electron scalar relativistic basis" @default.
• W4313214270 cites W140394504 @default.
• W4313214270 cites W1486103950 @default.
• W4313214270 cites W1495732859 @default.
• W4313214270 cites W1604113858 @default.
• W4313214270 cites W1661614528 @default.
• W4313214270 cites W1807403233 @default.
• W4313214270 cites W1965366440 @default.
• W4313214270 cites W1966987215 @default.
• W4313214270 cites W1967607007 @default.
• W4313214270 cites W1968573524 @default.
• W4313214270 cites W1968633753 @default.
• W4313214270 cites W1968731485 @default.
• W4313214270 cites W1971575735 @default.
• W4313214270 cites W1975270191 @default.
• W4313214270 cites W1979459237 @default.
• W4313214270 cites W1979617332 @default.
• W4313214270 cites W1980017347 @default.
• W4313214270 cites W1980857195 @default.
• W4313214270 cites W1981492006 @default.
• W4313214270 cites W1991358468 @default.
• W4313214270 cites W1992262155 @default.
• W4313214270 cites W1993484621 @default.
• W4313214270 cites W1996102891 @default.
• W4313214270 cites W1997041494 @default.
• W4313214270 cites W1998402626 @default.
• W4313214270 cites W2001342670 @default.
• W4313214270 cites W2003280920 @default.
• W4313214270 cites W2003589000 @default.
• W4313214270 cites W2007652756 @default.
• W4313214270 cites W2008129129 @default.
• W4313214270 cites W2009301349 @default.
• W4313214270 cites W2012507958 @default.
• W4313214270 cites W2012868161 @default.
• W4313214270 cites W2014209007 @default.
• W4313214270 cites W2020081314 @default.
• W4313214270 cites W2024324223 @default.
• W4313214270 cites W2025105698 @default.
• W4313214270 cites W2025876795 @default.
• W4313214270 cites W2028290998 @default.
• W4313214270 cites W2028438060 @default.
• W4313214270 cites W2028974637 @default.
• W4313214270 cites W2029043018 @default.
• W4313214270 cites W2029721189 @default.
• W4313214270 cites W2029943815 @default.
• W4313214270 cites W2030050504 @default.
• W4313214270 cites W2031159359 @default.
• W4313214270 cites W2031940776 @default.
• W4313214270 cites W2032844200 @default.
• W4313214270 cites W2033305027 @default.
• W4313214270 cites W2033461475 @default.
• W4313214270 cites W2036090188 @default.
• W4313214270 cites W2037771801 @default.
• W4313214270 cites W2042300609 @default.
• W4313214270 cites W2042406144 @default.
• W4313214270 cites W2045236580 @default.
• W4313214270 cites W2045403544 @default.
• W4313214270 cites W2046013326 @default.
• W4313214270 cites W2052312990 @default.
• W4313214270 cites W2057249939 @default.
• W4313214270 cites W2058526880 @default.
• W4313214270 cites W2063626543 @default.
• W4313214270 cites W2064168338 @default.
• W4313214270 cites W2064261312 @default.
• W4313214270 cites W2066481445 @default.
• W4313214270 cites W2077925699 @default.
• W4313214270 cites W2077964984 @default.
• W4313214270 cites W2079227079 @default.
• W4313214270 cites W2080670740 @default.
• W4313214270 cites W2082369089 @default.
• W4313214270 cites W2085488845 @default.
• W4313214270 cites W2086160352 @default.
• W4313214270 cites W2089128350 @default.
• W4313214270 cites W2093169410 @default.
• W4313214270 cites W2095374362 @default.
• W4313214270 cites W2097029755 @default.
• W4313214270 cites W2100949693 @default.
• W4313214270 cites W2124434871 @default.
• W4313214270 cites W2125790166 @default.
• W4313214270 cites W2135261637 @default.
• W4313214270 cites W2137501456 @default.
• W4313214270 cites W2140467282 @default.
• W4313214270 cites W2141201350 @default.
• W4313214270 cites W2145962427 @default.
• W4313214270 cites W2156350478 @default.
• W4313214270 cites W2166198169 @default.
• W4313214270 cites W2274081676 @default.
• W4313214270 cites W2330314235 @default.
• W4313214270 cites W2474933023 @default.
• W4313214270 cites W2565532411 @default.
• W4313214270 cites W2999082497 @default.
• W4313214270 cites W3030857752 @default.
• W4313214270 cites W3119449429 @default.
• W4313214270 cites W4229458835 @default.

• next