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One of the classic problems of quantum chemistry is how to characterize the calculated wave functions and interpret them [Pg.41]

Correlation Restricted Active Space Self-Consistent Field (RASSCF) and Multiconfigurational Second-Order Perturbation Theory (CASPT2) [Pg.42]

The CASSCF method focuses on just a few active electrons in active orbitals chosen to give multiple configurations describing [Pg.42]

See other pages where Checking the Finished Calculation is mentioned: [Pg.41]