Matrix elements of spin-dependent one- and two-electron operators
β Scribed by J. Karwowski
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 349 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Matrix element formulas for spin-dependent operators in a basis of spin-adapted Ε½ . antisymmetrized products of orthonormal orbitals configuration-state functions are presented. The coefficients of one-and two-electron integrals depend only on the form of the spin-dependence of the operator and on t
## D A spin-free method is presented for evaluating electronic matrix elements over a spin-independent many-electron Hamiltonian. The spin-adapted basis of configuration state functions is obtained using a nonorthogonal spin basis consisting of projected spin eigenfunctions. The general expression
Methods for the computation of one-and two-electron spin-orbit integrals over Gaussian-type basis functions are presented. We show that existing nuclear-attraction and electron-repulsion integral codes can be readily adapted for the efficient evaluation of spin-orbit integrals; in particular, one ca
The computer program MORSMATEL has been developed to calculate vibrational-rotational matrix elements of several r-dependent operators of two Morse oscillators. This code is based on a set of recurrence relations which are valid for any value of the power and of the quantum numbers v and J of each o