Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method
Published 2019 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 10, Pages 104104
Publisher
AIP Publishing
Online
2019-03-12
DOI
10.1063/1.5085203
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory
- (2018) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
- Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes
- (2018) Saurabh Kumar Singh et al. Journal of Chemical Theory and Computation
- A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications
- (2017) Shubhrodeep Pathak et al. JOURNAL OF CHEMICAL PHYSICS
- One-Step Treatment of Spin–Orbit Coupling and Electron Correlation in Large Active Spaces
- (2017) Bastien Mussard et al. Journal of Chemical Theory and Computation
- Automatic Generation of Auxiliary Basis Sets
- (2017) Georgi L. Stoychev et al. Journal of Chemical Theory and Computation
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- A state interaction spin-orbit coupling density matrix renormalization group method
- (2016) Elvira R. Sayfutyarova et al. JOURNAL OF CHEMICAL PHYSICS
- A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions
- (2016) Stefan Knecht et al. Journal of Chemical Theory and Computation
- Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2− molecules: Some insights from wave function theory
- (2015) Emmanuel Giner et al. JOURNAL OF CHEMICAL PHYSICS
- Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors
- (2015) Michael Roemelt JOURNAL OF CHEMICAL PHYSICS
- Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method
- (2015) Tran Nguyen Lan et al. MOLECULAR PHYSICS
- Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation
- (2013) Barbara Sandhoefer et al. JOURNAL OF CHEMICAL PHYSICS
- A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
- (2013) Dmitry Ganyushin et al. JOURNAL OF CHEMICAL PHYSICS
- Magnetic blocking in a linear iron(I) complex
- (2013) Joseph M. Zadrozny et al. Nature Chemistry
- One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory
- (2012) B. Sandhoefer et al. JOURNAL OF CHEMICAL PHYSICS
- Relativistic Hamiltonians for Chemistry: A Primer
- (2011) Trond Saue CHEMPHYSCHEM
- Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods
- (2011) Dimitrios Maganas et al. INORGANIC CHEMISTRY
- The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
- (2010) Dmitry Ganyushin et al. JOURNAL OF CHEMICAL PHYSICS
- A Multifrequency High-Field Electron Paramagnetic Resonance Study of CoIIS4Coordination
- (2009) Dimitrios Maganas et al. INORGANIC CHEMISTRY
- Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians
- (2009) Rémi Maurice et al. Journal of Chemical Theory and Computation
- Calculation of Electronicg-Tensors using Coupled Cluster Theory†
- (2009) Jürgen Gauss et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electron spin-spin coupling from multireference configuration interaction wave functions
- (2008) Natalie Gilka et al. JOURNAL OF CHEMICAL PHYSICS
- First-principles calculations of magnetic circular dichroism spectra
- (2008) Dmitry Ganyushin et al. JOURNAL OF CHEMICAL PHYSICS
- MulticonfigurationalgTensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes: [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin
- (2008) Steven Vancoillie et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The g-tensor of AlO: Principal problems and first approaches
- (2007) N. Gilka et al. CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started