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RHF CI INDO Spin density calculation

✍ Scribed by J. Tiňo; V. Klimo

Book ID
104806295
Publisher
Springer
Year
1979
Tongue
English
Weight
65 KB
Volume
51
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Roothaan INDO CI spin density calculatio
Roothaan INDO CI spin density calculation
✍ Viliam Klimo; Jozef Tiňo 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 338 KB

## Spin drnsities have bern calculated by rhe Roothazn INDO CI method in the parametrization of Pople and Kaufman. The dependence of the spin densities on both the type and the number of configurations in CI has heen followed. Results

Spin-projected SCF INDO spin density cal
Spin-projected SCF INDO spin density calculations
✍ J. Tiňo; V. Klimo 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 311 KB

Spin densities have been calculated by the INDO method in the parametrizations of Pople and Kaufman both without and with the projection of the UHF function. This projection impairs the results in the Pople parametrization but it improves them provided the Kaufman parametrization is used.

Spin-extended hartree—fock indo calculat
Spin-extended hartree—fock indo calculations
✍ Viliam Klimo; Jozef Tiňo 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 381 KB

The spin~xtcnd~ Hertree-rock method in INDO approximation IS preqcntcd. ~ ¶c~techkin's EHF equations are soIvcd iteratively by the method of steepest descent. Efff spin and charge densities, ~uiiibrlum errergres and interatomic distances for some small radicals are compared with the results of the o