Book Chapter10.1002/9781118898277.CH3
Ab Initio Wavefunction Approaches to Spin States
Carmen Sousa,Coen de Graaf +1 more
- 03 Oct 2015
- pp 35-57
10
About: The article was published on 03 Oct 2015. The article focuses on the topics: Ab initio & Spin crossover.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Spinning around in Transition-Metal Chemistry
Marcel Swart,Maja Gruden +1 more
TL;DR: The dapsox ligand showed the first example of a transition-metal complex where a change in spin state leads also to changes in the coordination, switching between pentagonal-bipyramidal and capped-octahedron, and the results of the thorough study that corrected the experimental assignment of the nature of the recently synthesized Sc3+ adduct are summarized.
142
Spin-phonon coupling and dynamic zero-field splitting contributions to spin conversion processes in iron(II) complexes.
TL;DR: A combined ligand field theory and multireference ab initio model is described to define spin-phonon coupling terms in S = 2 transition metal complexes and how couplings originate from both the static and dynamic properties of ground and excited states are demonstrated.
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
TL;DR: By using density functional theory, the mechanism of the catalytic cycle for two biomimetic complexes is elucidated, and the difference in the experimentally obtained products is explained.
9
Computational Versus Experimental Spectroscopy for Transition Metals
Maja Gruden,Wesley R. Browne,Marcel Swart,Carole Duboc +3 more
- 01 Jan 2019
TL;DR: In this article, a variety of examples where spectroscopy is being used to determine, e.g., the oxidation state, spin state, or coordination environment around redox-active metal ions such as iron, manganese, or nickel are described.
2
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.
TL;DR: The accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 is assessed before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
References
The renormalization group: Critical phenomena and the Kondo problem
TL;DR: A review of renormalization group ideas in the context of critical phenomena can be found in this paper, where the authors discuss the relationship of the modern renormalisation group to the older problems of divergences in statistical mechanics and field theory.
4.9K
An efficient internally contracted multiconfiguration–reference configuration interaction method
TL;DR: In this article, a new internally contracted direct multiconfiguration-reference configuration interaction (MRCI) method is described which allows the use of much larger reference spaces than any previous MRCI method.
3.7K
Second-order perturbation theory with a complete active space self-consistent field reference function.
TL;DR: In this paper, the Fock-type one-electron operator was extended by allowing the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks.
3.7K
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
TL;DR: In this paper, a comprehensive overview of the equation of motion coupled-cluster (EOM•CC) method and its application to molecular systems is presented by exploiting the biorthogonal nature of the theory, it is shown that excited state properties and transition strengths can be evaluated via a generalized expectation value approach that incorporates both the bra and ket state wave functions.
2.5K
The multi-state CASPT2 method
TL;DR: In this article, an extension of the multiconfigurational second-order perturbation approach CASPT2 is suggested, where several electronic states are coupled at second order via an effective Hamiltonian approach.
1.4K