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تسجيل مستخدم جديدSpin-unrestricted self-energy embedding theory
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We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Greens function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET has a high potential to be used in studies of strongly correlated systems with odd number of electrons and open shell systems such as transition metal complexes important in inorganic chemistry. In this paper, we show that USEET results agree very well with common quantum chemistry methods while avoiding typical bottlenecks present in these method.
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Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we generalize a Greens function QM/QM embedding method called self-energy
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