𝔖 Bobbio Scriptorium
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Molecular quantum mechanics — what now and where next?

✍ Scribed by James E. Boggs


Book ID
107802697
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
922 KB
Volume
130
Category
Article
ISSN
0022-2860

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📜 SIMILAR VOLUMES


Integrating quantum and molecular mechan
✍ Harrison, Robert W. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 284 KB 👁 1 views

A computer algorithm is developed for integrating density functional quantum mechanics into a molecular mechanics program. The Ž computationally infeasible aspects of the standard LCAO-MO approach the iterative calculation of eigenvectors and the requirement of orthogonal . expansions for the orbita