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Spin-projected SCF INDO spin density calculations

✍ Scribed by J. Tiňo; V. Klimo

Book ID
103014699
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
311 KB
Volume
25
Category
Article
ISSN
0009-2614

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✦ Synopsis

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.

📜 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-extended hartree—fock indo calculat
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✍ 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