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
✦ LIBER ✦
The form of spin orbitals for open-shell restricted Hartree—Fock reference functions
✍ Scribed by Dylan Jayatilaka; Timothy J. Lee
- Book ID
- 107735348
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 810 KB
- Volume
- 199
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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