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Restricted open shell Hartree-Fock theory

✍ Scribed by I.I. Guseinov


Book ID
114142576
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
336 KB
Volume
422
Category
Article
ISSN
0166-1280

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An open-shell restricted Hartreeβ€”Fock pe
✍ Timothy J. Lee; Dylan Jayatilaka πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 850 KB

A new open-shell perturbation theory is formulated in terms of symmetric spin orbitals. Only one set of spatial orbitals is required, thereby reducing the number of independent coeffmients in the perturbed wavefunctions. For second order, the computational cost is shown to be similar to a closed-she