## Abstract Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybri
β¦ LIBER β¦
Systematic approach to extended even-tempered orbital bases for atomic and molecular calculations
β Scribed by David F. Feller; Klaus Ruedenberg
- Book ID
- 104802070
- Publisher
- Springer
- Year
- 1979
- Tongue
- English
- Weight
- 1022 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
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The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing