scholarly journals Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

2007 ◽  
Vol 127 (11) ◽  
pp. 114105 ◽  
Author(s):  
Joost VandeVondele ◽  
Jürg Hutter
Keyword(s):  
Basis Sets ◽  
Condensed Phases ◽  
Gaussian Basis Sets ◽  
Molecular Systems

Accuracy of mixed Gaussian lobe basis sets used for molecular calculations

1973 ◽  
Vol 26 (7) ◽  
pp. 1395 ◽  
Author(s):  
FR Burden ◽  
BT Hart
Keyword(s):  
Binding Energies ◽  
Basis Sets ◽  
Expectation Values ◽  
Gaussian Basis Sets ◽  
Molecular Systems ◽  
Double Zeta ◽  
Molecular Calculations

Mixed Gaussian basis sets of double zeta accuracy have been previously used to allow excellent approximations to the energy and one-electron properties for molecular systems to be calculated with a considerable economy in computational labour. Here we show that these mixed basis sets also allow the calculation of accurate ESCA binding energies using either the ?sudden? or ?adiabatic? approximations. The basis sets are not recommended for the calculation of molecular geometries. ��� We have also tested some smaller mixed basis sets and find quite large variations in the calculated one-electron expectation values compared with those calculated using double zeta accuracy mixed basis sets.

Kinetically balanced geometric Gaussian basis sets for relativistic atoms

1990 ◽  
Vol 93 (3) ◽  
pp. 1829-1833 ◽  
Author(s):  
A. K. Mohanty ◽  
E. Clementi
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets
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