Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
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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The propensity of approximate solutions of the electronic Schrödinger equation to break spin-symmetry is directly related to the quality of the approximate wave function, and thus can be used as a diagnostic tool. The quasi-variational nature of the ~valence! optimized orbitals coupled-cluster doubles methods, ~V!OO-CCD, enables a discussion of the stability of coupled-cluster wave functions in...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b01109