FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2067832646> ?p ?o ?g. }

• W2067832646 abstract "The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described. The relevance of London atomic orbitals in four-component calculations as well as computational aspects are illustrated with test calculations on hydrogen iodide. We find that the use of London atomic orbitals is an efficient method for reliable calculations of NMR shielding constants with standard basis sets, also for four-component calculations with spin-orbit coupling effects included in the wave function optimization. Furthermore, we find that it is important that the small component basis functions fulfill the magnetic balance for accurate description of the diamagnetic shielding and that the role of London atomic orbitals in the relativistic domain is to provide atomic magnetic balance even in the molecular case, thus greatly improving basis set convergence. The Sternheim approximation, which calculates the diamagnetic contribution as an expectation value, leads to significant errors and is not recommended." @default.
• W2067832646 created "2016-06-24" @default.
• W2067832646 creator A5017762475 @default.
• W2067832646 creator A5036560494 @default.
• W2067832646 creator A5081528222 @default.
• W2067832646 creator A5084672632 @default.
• W2067832646 date "2009-09-28" @default.
• W2067832646 modified "2023-09-30" @default.
• W2067832646 title "Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory" @default.
• W2067832646 cites W1266044461 @default.
• W2067832646 cites W133574577 @default.
• W2067832646 cites W14465509 @default.
• W2067832646 cites W1495283398 @default.
• W2067832646 cites W1577787439 @default.
• W2067832646 cites W1964664464 @default.
• W2067832646 cites W1966594605 @default.
• W2067832646 cites W1967226147 @default.
• W2067832646 cites W1967727553 @default.
• W2067832646 cites W1968037081 @default.
• W2067832646 cites W1971499010 @default.
• W2067832646 cites W1975167015 @default.
• W2067832646 cites W1975223666 @default.
• W2067832646 cites W1975300963 @default.
• W2067832646 cites W1977030962 @default.
• W2067832646 cites W1978155268 @default.
• W2067832646 cites W1979987783 @default.
• W2067832646 cites W1980771043 @default.
• W2067832646 cites W1982241874 @default.
• W2067832646 cites W1982407551 @default.
• W2067832646 cites W1982809301 @default.
• W2067832646 cites W1983471742 @default.
• W2067832646 cites W1990778056 @default.
• W2067832646 cites W1990831375 @default.
• W2067832646 cites W1991061109 @default.
• W2067832646 cites W1992310529 @default.
• W2067832646 cites W1992962610 @default.
• W2067832646 cites W1993235291 @default.
• W2067832646 cites W1994253622 @default.
• W2067832646 cites W1996357883 @default.
• W2067832646 cites W2003227948 @default.
• W2067832646 cites W2003819252 @default.
• W2067832646 cites W2004229084 @default.
• W2067832646 cites W2004536404 @default.
• W2067832646 cites W2008189102 @default.
• W2067832646 cites W2009823449 @default.
• W2067832646 cites W2010526627 @default.
• W2067832646 cites W2011059958 @default.
• W2067832646 cites W2016581123 @default.
• W2067832646 cites W2019417900 @default.
• W2067832646 cites W2020504464 @default.
• W2067832646 cites W2024955117 @default.
• W2067832646 cites W2025043718 @default.
• W2067832646 cites W2026759131 @default.
• W2067832646 cites W2028564369 @default.
• W2067832646 cites W2033266606 @default.
• W2067832646 cites W2033412336 @default.
• W2067832646 cites W2035193930 @default.
• W2067832646 cites W2035204141 @default.
• W2067832646 cites W2035919946 @default.
• W2067832646 cites W2036222960 @default.
• W2067832646 cites W2038823503 @default.
• W2067832646 cites W2042041345 @default.
• W2067832646 cites W2044524518 @default.
• W2067832646 cites W2045214161 @default.
• W2067832646 cites W2045381819 @default.
• W2067832646 cites W2046686880 @default.
• W2067832646 cites W2047331825 @default.
• W2067832646 cites W2049843412 @default.
• W2067832646 cites W2050259998 @default.
• W2067832646 cites W2052257623 @default.
• W2067832646 cites W2052484705 @default.
• W2067832646 cites W2053876372 @default.
• W2067832646 cites W2054164390 @default.
• W2067832646 cites W2056986929 @default.
• W2067832646 cites W2057201905 @default.
• W2067832646 cites W2057664515 @default.
• W2067832646 cites W2064090938 @default.
• W2067832646 cites W2064534258 @default.
• W2067832646 cites W2069006374 @default.
• W2067832646 cites W2070174608 @default.
• W2067832646 cites W2072678811 @default.
• W2067832646 cites W2072912211 @default.
• W2067832646 cites W2074499259 @default.
• W2067832646 cites W2075183554 @default.
• W2067832646 cites W2077601558 @default.
• W2067832646 cites W2082050320 @default.
• W2067832646 cites W2083240591 @default.
• W2067832646 cites W2084619794 @default.
• W2067832646 cites W2089220896 @default.
• W2067832646 cites W2090049507 @default.
• W2067832646 cites W2093146849 @default.
• W2067832646 cites W2095515196 @default.
• W2067832646 cites W2096731018 @default.
• W2067832646 cites W2103625221 @default.
• W2067832646 cites W2110734173 @default.
• W2067832646 cites W2117629305 @default.
• W2067832646 cites W2125925252 @default.
• W2067832646 cites W2130735244 @default.
• W2067832646 cites W2133520521 @default.
• W2067832646 cites W2135261637 @default.

• next