𝔖 Bobbio Scriptorium
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Electron correlation theories and their application to the study of simple reaction potential surfaces

✍ Scribed by J. A. Pople; R. Krishnan; H. B. Schlegel; J. S. Binkley


Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
648 KB
Volume
14
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES


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## Communicated by H. Neunzert Wavelets on closed surfaces in Euclidean space 1 are introduced starting from a scale discrete wavelet transform for potentials harmonic down to a spherical boundary. Essential tools for approximation are integration formulas relating an integral over the sphere to s

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## Abstract A stochastic method of optimization, which combines simulated annealing with simplex, is implemented to fit the parameters of a simple model potential. The main characteristic of the method is that it explores the whole space of the parameters of the model potential, and therefore it is

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## Abstract A computational technique for solving the MP2 equations for periodic systems using a local‐correlation approach and implemented in the CRYSCOR code is presented. The Hartree‐Fock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of t