Orbital Entanglement in Bond-Formation Processes
نویسندگان
چکیده
منابع مشابه
Orbital Entanglement in Bond-Formation Processes.
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multireference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett.2012, 3, 3129] that...
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The authors would like to explicitly acknowledge the exchange funding of a European Short Term Scientific Mission (STSM) between Austria and Switzerland, and therefore the amended Acknowledgments should read as follows: Financial support from the University of Vienna, the COST Action CM1305 ‘‘Explicit Control Over Spin-states in Technology and Biochemistry’’ (STSM 21153), the Research Council o...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2013
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct400247p