Valence-only molecular calculations with a non-empirical pseudopotential method

1979 ◽  
Vol 37 (3) ◽  
pp. 831-841 ◽  
Author(s):  
Piercarlo Fantucci ◽  
Stefano Polezzo
Keyword(s):  
Pseudopotential Method ◽  
Empirical Pseudopotential Method ◽  
Molecular Calculations

scholarly journals Comparative Analysis of Nitrides Band Structures Calculated by the Empirical Pseudopotential Method

2014 ◽  
Vol 2 (3) ◽  
pp. 58-72
Author(s):  
Pierre Ziade ◽  
Christophe Palermo ◽  
Antonio Khoury ◽  
Roland Habchi ◽  
Myriam Rahal ◽  
...  
Keyword(s):  
Comparative Analysis ◽  
Pseudopotential Method ◽  
Band Structures ◽  
Empirical Pseudopotential Method

Pseudopotentials for second row atoms. Abinitio molecular calculations on PH3, H2S, and HCl

1985 ◽  
Vol 63 (7) ◽  
pp. 1922-1924 ◽  
Author(s):  
Rezső Gáspár ◽  
Rezső Gáspár Jr.
Keyword(s):  
Dipole Moments ◽  
Substantial Reduction ◽  
Binding Energies ◽  
Force Constants ◽  
Ionization Potentials ◽  
Basis Set ◽  
Pseudopotential Method ◽  
Bond Angles ◽  
Bond Lengths ◽  
Molecular Calculations

Gaussian nonlocal pseudopotentials are introduced for the simplification of the description of second row elements. Pseudopotential parameters for P, S, and Cl are presented. The pseudopotential method is applied to HCl, H2S, and PH3. Substantial reduction in the dimension of the orbital basis set is achieved. Results on total valence energies, binding energies, ionization potentials, force constants, equilibrium bond angles, bond lengths, and dipole moments are presented and compared to experiment as well as to the results of calculations with other methods.

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