𝔖 Bobbio Scriptorium
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Ab initio methods for large systems

✍ Scribed by Itai Panas; Jan Almlöf; Martin W. Feyereisen

Book ID
118286217
Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
620 KB
Volume
40
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Near ab-initio methods for the calculati
Near ab-initio methods for the calculations of large molecules: Comparison of pseudopotential and ab-initio results
✍ Roman Osman; Harel Weinstein 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 571 KB

Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t

An approximate ab initio theory of large
An approximate ab initio theory of large molecular systems
✍ G.P. Das 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 543 KB

An approximate ab initio method for treating molecular systems is presented. Important simplifications both in the nature of the wavefktctiott as well as the multicenter integrals makes the approach comparable in cost to some of the semi-empirical schemes. At the same time the method can lead to a m