57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
نویسندگان
چکیده
منابع مشابه
Chemical applications carried out by local pair natural orbital based coupled-cluster methods.
The scope of this review is to provide a brief overview of the chemical applications carried out by local pair natural orbital coupled-electron pair and coupled-cluster methods. Benchmark tests reveal that these methods reproduce, with excellent accuracy, their canonical counterparts. At the same time, the speed up achieved by exploiting the locality of the electron correlation permits us to ta...
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Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but ca...
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The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these pairs are permitted, can in many cases provide an accurate account of strong correlations, albeit at combinatorial computational cost. Recently, th...
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A cluster orbital theory is developed, which allows the calculation of Mössbauer spectra of oxidized and reduced ferredoxin of Clostridium pasteurianum under the conditions of low tempera ture (4.2 K) and high external magnetic field (H ex > IT ) . The calculations are based on the symmetry properties of the problem and the way in which these symmetries are reflected in the (iron)4-sulfur clus...
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Mössbauer spectroscopy is an indispensable spectroscopic technique and analytical tool in iron coordination chemistry. The linear correlation between the electron density at the nucleus ("contact density") and experimental isomer shifts has been used to link calculated contact densities to experimental isomer shifts. Here we have investigated relativistic methods of systematically increasing so...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0022215