Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
Author:
Affiliation:
1. Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01277
Reference19 articles.
1. Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin
2. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
3. Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach
4. Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory
5. Introduction ofn-electron valence states for multireference perturbation theory
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