On the accuracy of the algebraic approximation in molecular electronic structure calculations. I. Calculations for H2+, HeH2+, H2and HeH+using basis sets of atom-centred Gaussian-type functions

1989 ◽  
Vol 22 (9) ◽  
pp. 1285-1295 ◽  
Author(s):  
B H Wells ◽  
S Wilson
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Basis Sets ◽  
Molecular Electronic ◽  
Gaussian Type ◽  
Algebraic Approximation ◽  
Molecular Electronic Structure ◽  
Structure Calculations

scholarly journals On the accuracy of the algebraic approximation in electronic structure calculations for the ground states of H32+ and H43+ using basis sets of atom-centred Gaussian-type functions

1992 ◽  
Vol 70 (2) ◽  
pp. 290-295 ◽  
Author(s):  
S Wilson
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Electronic Structure Calculations ◽  
Finite Basis ◽  
Polyatomic Molecules ◽  
Basis Sets ◽  
Gaussian Type ◽  
Algebraic Approximation ◽  
Structure Calculations ◽  
Ground State Energies

Sequences of even-tempered basis sets of atom-centered Gaussian-type functions are employed to explore the accuracy that can be achieved for the ground state energies of the H32+ and H43+ species in calculations using finite basis sets. These systems are considered as prototypes for the treatment of polyatomic molecules of arbitrary symmetry within the algebraic approximation. Keywords: algebraic approximation, basis sets, even-tempered, universal.

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