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Inclusion of relativistic effects into ZDO methods. I. A quasi-relativistic CNDO/1

✍ Scribed by Roman Boča

Book ID
104582136
Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
434 KB
Volume
31
Category
Article
ISSN
0020-7608

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Inclusion of relativistic effects into Z
Inclusion of relativistic effects into ZDO methods. IV. Relativistic CNDO/1
✍ Roman Boča 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 471 KB

## Abstract A relativistic, four‐component version of the CNDO (complete neglect of differential overlap) method is introduced. This method spans the class of zero‐differential‐overlap approximation and it utilizes a nonempirical parametrization based on results of atomic Dirac‐Fock calculations. T