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Spin projected and improved energy states from unrestricted Hartree–Fock

✍ Scribed by Theophilou, Iris; Thanos, S.

Book ID
118140242
Publisher
Taylor and Francis Group
Year
2011
Tongue
English
Weight
378 KB
Volume
109
Category
Article
ISSN
0026-8976

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📜 SIMILAR VOLUMES

Methods for improving spin densities obt
Methods for improving spin densities obtained from unrestricted Hartree—Fock wavefunctions
✍ A.T. Amos; D.R. Beck; I.L. Cooper 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 310 KB

Various methods are suggested for improving the spin densities obtained from unrestricted Hartree-Fock wavefunctions. One is purely empirical and is easy to apply; the others are non-empirical and, while rather more difficult to apply, nevertheless require relatively little computation.

Potential energy curves of fluorine, nit
Potential energy curves of fluorine, nitrogen and ethylene calculated by approximately projected unrestricted Hartree-Fock and Møller-Plesset perturbation methods
✍ Y. Takahara; K. Yamaguchi; T. Fueno 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 522 KB

Potenttal energy curves of fluorine and mtrogen molecules and of ethylene have been calculated by the approximately projected unrestricted Hat-tree-Fock (APUHF) and Moper-Plesset nth-order perturbation ( APUMPn) methods. The correlation corrections for a symmetrically dissociating water molecule wer