Projected Hartree Product Wavefunctions. V. Density Matrices and Operators Containing Spin
- 15 January 1970
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (2) , 893-900
- https://doi.org/10.1063/1.1673070
Abstract
Formulas are given to allow the calculation of the various spin components of the first-order density and transition density matrices from one spatial component of a pure spin-state wavefunction and certain reduced operators. Similar expressions are given for the second-order density for singlet and doublet systems. These results are useful for the calculation of matrix elements of operators containing the spin.Keywords
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