Gaussian basis sets suitable for accurate valence‐shell calculations using the model potential method

1975 ◽  
Vol 63 (11) ◽  
pp. 4678-4684 ◽  
Author(s):  
D. McWilliams ◽  
S. Huzinaga
Keyword(s):  
Potential Method ◽  
Model Potential ◽  
Basis Sets ◽  
Valence Shell ◽  
Gaussian Basis Sets

Numerically stable optimized effective potential method with balanced Gaussian basis sets

2007 ◽  
Vol 127 (5) ◽  
pp. 054102 ◽  
Author(s):  
Andreas Heßelmann ◽  
Andreas W. Götz ◽  
Fabio Della Sala ◽  
Andreas Görling
Keyword(s):  
Effective Potential ◽  
Potential Method ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Optimized Effective Potential

The abinitio model potential method. Cowan–Griffin relativistic core potentials and valence basis sets from Li (Z = 3) to La (Z = 57)

1992 ◽  
Vol 70 (2) ◽  
pp. 409-415 ◽  
Author(s):  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Mass Velocity ◽  
Alkaline Earth ◽  
Relativistic Effects ◽  
Potential Method ◽  
Model Potential ◽  
Basis Sets ◽  
Relativistic Model ◽  
Model Potentials ◽  
Valence Basis Sets ◽  
Potential Basis

A comprehensive tabulation of Cowan–Griffin relativistic abinitio core model potentials and valence basis sets corresponding to the Cowan–Griffin abinitio model potential method is presented. It includes those for the elements from Li (Z = 3) to La (Z = 57), the alkaline M+ and alkaline earth M2+ cations, and for the halogen X− anions. Molecular results are presented in order to test the potentials and basis sets and to estimate the extent of the mass–velocity and Darwin relativistic effects considered within the method, which lie within the expected margins. Keywords: relativistic, model potential, effective core potential, basis sets, abinitio.

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