A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems
Author:
Affiliation:
1. Laboratoire de Chimie et Physique Quantiques, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300577y
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4. Second-order perturbation theory with a CASSCF reference function
5. Second‐order perturbation theory with a complete active space self‐consistent field reference function
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