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Semi-local pseudopotential calculations for the potential energies of the CaHe and CaNe systems

✍ Scribed by E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
987 KB
Volume
138
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES


Pseudopotential SCF/CI calculation for t
✍ E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 623 KB

Potential energy curves for the CaHe system are recalculated using a modified version of the pseudopotential method. Unlike our previous calculations, the CaHe diatomic is now handled as a four-electron system. In the Cl calculation, only the valence electrons of Ca are active, whereas the electrons

Calculation of the interaction energies
✍ E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 654 KB

Semi-empirical I-dependent pseudopotentials have been used in the MRCI(SD) calculation of the adiabatic potentials and dipole transition moments for the ZnHg and ZnCd pairs. Only the valence electrons of the system are treated explicitly. The atomic cores are simulated by the energy-adjusted pseudop

Calculation of the interaction energy in
✍ C. Kozmutza; E. Kapuy; E.M. Evleth πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 559 KB

We studied the transferability of the localized orbitals (LOs) of interacting Ne atoms using several basis sets. Both at SCF and at MP2 and MP3 levels, the contributions of the LOs have been calculated and discussed for the Nez and Ne, systems. It was shown that for the LOs the transferability is s