𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Roothaan INDO CI spin density calculation

✍ Scribed by Viliam Klimo; Jozef Tiňo

Book ID
103014063
Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
338 KB
Volume
37
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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

📜 SIMILAR VOLUMES

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