A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference20 articles.
1. Second-order perturbation theory with a CASSCF reference function
2. Second‐order perturbation theory with a complete active space self‐consistent field reference function
3. Advances in Chemical Physics;Roos,1987
4. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy;Roos,1995
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