scholarly journals Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

2020 ◽  
Vol 152 (14) ◽  
pp. 144105 ◽  
Author(s):  
Susi Lehtola ◽  
Lucas Visscher ◽  
Eberhard Engel
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Initial Guess ◽  
Efficient Implementation ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
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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