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Electronic Computers in Molecular Quantum Mechanics


Book ID
109588394
Publisher
Nature Publishing Group
Year
1956
Tongue
English
Weight
130 KB
Volume
177
Category
Article
ISSN
0028-0836

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