The Convergence of CASSCF-CISD Energies to the Complete Basis Set Limit
SPECTRAL SCIENCES INC BURLINGTON MA
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Examination of the convergence of full valence CASSCF-CISD energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant CCSD energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of ntuple-zeta augmented polarized nZaP basis sets n 2,3,4,5, and 6 are used to establish the complete basis set CBS limits. Full CI and core electron contributions must be included for very accurate potential energy surfaces.
- Atomic and Molecular Physics and Spectroscopy