The Electrostatic Calculation of Molecular Energies. II. Approximate Wave Functions and the Electrostatic Method
โ Scribed by Hurley, A. C.
- Book ID
- 120145905
- Publisher
- The Royal Society
- Year
- 1954
- Tongue
- English
- Weight
- 587 KB
- Volume
- 226
- Category
- Article
- ISSN
- 0962-8444
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๐ SIMILAR VOLUMES
The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui funcliions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield resu
In part I of this series, the PESP parameterized electrostatic . potential method was described and applied to the calculation of electrostaticpotential-derived charges for a wide variety of organic and inorganic systems. Based on PRDDOrM wave functions and parameterized against ab initio MP2r6-31G