𝔖 Bobbio Scriptorium
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A guide to two-electron integral approximations through semiorthogonal basis sets

✍ Scribed by John D. Head; Susil J. Silva

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
764 KB
Volume
36
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Improved transformation algorithm of two
Improved transformation algorithm of two-electron integrals from atomic orbital basis to a symmetry orbital basis
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## Abstract The transformation of two‐electron integrals from an atomic orbital basis to a symmetry orbital basis is a straightforward procedure, but becomes a time‐consuming process when the system has high symmetry. In the conventional transformation algorithm, the number of multiplications is pr

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## Abstract A new integral approximation for use in molecular electronic structure calculations is proposed as an alternative to the traditional neglect of diatomic differential overlap models. The similarity between the symmetrically orthogonalized and the original basis functions (assumed orthono