An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o
AB initio cluster calculations of the electronic structure of crystalline BeF2
β Scribed by K.L. Bedford
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 298 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0038-1098
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Ab initio molecular electronic-structure theory has been used in an attempt to characterize the low-lying stationary points on the potential energy hypersurface of positive ionic hydrogen clusters. Using triple-zeta-plus-polarization hasis sets, self-consistentfield Hartree-Fock calculations, confmr
Electronic structures of a series of Pt clusters n s 2α12 have been n Ε½ . calculated by ab initio method SCFrMP2 . The result shows that compared to that at the saturated coordination site, Pt at the unsaturated coordination site has lower Pt 6 s electron occupancies, and the relationship between th