## Abstract Formulas are presented for the evaluation of the second‐order reduced density matrix for correlated wave functions, including wave functions constructed from pairwise nonorthogonal orbitals. Numerical results are provided for the correlation holes and conditional nuclear spin densities
The significance of double substitutions in well-correlated electronic wave functions
✍ Scribed by Paul G. Jasien; Clifford E. Dykstra
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 375 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0020-7608
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