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Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H-2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons. Published by AIP Publishing

the journal of chemical physics

Algorithms for calculating mass-velocity and Darwin relativistic corrections with <i>n</i>-electron explicitly correlated Gaussians with shifted centers

Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers