Browsing Articles by Subject "variational calculations"

Now showing items 1-2 of 2

Analytical energy gradient in variational calculations of the two lowest 3P states of the carbon atom with explicitly correlated Gaussian basis functions

Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik (2010)

Variational calculations of ground and excited bound states on atomic and molecular systems performed with basis functions that explicitly depend on the interparticle distances can generate very accurate results provided ...
Electron affinity of 7Li calculated with the inclusion of nuclear motion and relativistic corrections

Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik (2007)

Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of 7Li and 7Li−. The nuclear motion has been explicitly included in the calculations i.e., ...