Basis for neglecting overlap integrals in calculations on molecular systems
โ Scribed by V. G. Plotnikov
- Book ID
- 112418422
- Publisher
- Springer
- Year
- 1965
- Tongue
- English
- Weight
- 117 KB
- Volume
- 8
- Category
- Article
- ISSN
- 1573-9228
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Quantum chemical calculations of polymers and solids, especially on an __ab initio__ level, represent a large computational task and therefore necessitate efficient computing methods. This is particularly true for the oscillatory integrals appearing in such calculations. For these integ
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Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t