Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method
Author:
Affiliation:
1. Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp905125g
Reference32 articles.
1. Scaled Schrödinger Equation and the Exact Wave Function
2. Solving the Schrödinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function
3. Structure, strain, and reorganization energy of blue copper models in the protein
4. Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin
5. Structure, redox, pK a, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways
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