𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Spin density calculations in semiempirical restricted and unrestricted SCF MO methods

✍ Scribed by J. Tiňo


Publisher
Springer
Year
1970
Tongue
English
Weight
550 KB
Volume
18
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Geometry optimization in semiempirical S
✍ T. Pötter; M. Klessinger 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 408 KB

## Abstract It is shown that up to 50% of the computer time needed for geometry optimization on the (semiempirical) CI level by means of gradients calculated as finite differences can be saved by using “corrected noncentral gradients” in combination with a judiciously chosen first estimate of the H

Bond polarization in the FeCO system: Se
✍ C. Barbier; C. Vincent; G. Del Re 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB

## Abstract Charge distributions in FeCO for different Fe–C distances and the Fe–C–O angle equal to 180° and 90° have been computed by the BMV method, a semiempirical SCF scheme including overlap and especially suited for transition‐metal atoms. A comparison with available EHT and __ab initio__ cal

Comparison between spin restricted and u
✍ K. Yamaguchi; M. Okumura; W. Mori; J. Maki; K. Takada; T. Noro; K. Tanaka 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 797 KB

Spin-restricted and unrestricted post-Hartree-Fock calculations were carried out for clusters of triplet methylene and nitroxide radicals. The UHF-based methods such as UMP and QCISD followed by approximate spin projection provide reasonable energy differences between the high-and low-spin states of