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On the non-orthogonality problem in the semi-empirical MO-LCAO method

✍ Scribed by G. Del Re

Book ID
112836002
Publisher
Società Italiana di Fisica
Year
1960
Weight
989 KB
Volume
17
Category
Article
ISSN
0029-6341

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📜 SIMILAR VOLUMES

Semi-quantitative and semi-empirical ver
Semi-quantitative and semi-empirical versions in the quasi-relativistic SCF-MO-LCAO methods: Numerical calculations for (PtCl6)2−
✍ I. B. Bersuker; S. S. Budnikov; B. A. Leizerov 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 694 KB

## Abstract Quasi‐relativistic (QR) versions of the CNDO and Mulliken–Wolfsberg–Helmholz (MWH) semiempirical methods based on the SCF‐QR‐MO‐LCAO method given earlier are worked out. For the CNDO method only the basic formulas and matrix element expressions are given, while for the MWH one, the para

A semi-empirical SCF LCAO MO study of th
A semi-empirical SCF LCAO MO study of the hindered internal rotation in formamide
✍ K.N. Shaw; L.W. Reeves 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 529 KB

A molecular orbital calculation in the CNDO/Z approximation has been used to determine the possiiIe forms of the transition state for the hindered rotation in formamide, and geometrical optimisation is shown to be important in the determination of the theoretical energy barrier.