Evaluation of the second‐order reduced density matrix for correlated electronic wave functions
- 1 November 1982
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 22 (5) , 889-902
- https://doi.org/10.1002/qua.560220504
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 for the water molecule.Keywords
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