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Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated
Monika Stanke1, Ewa Palikot1, Ludwik Adamowicz2
1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń, PL 87-100, Poland.
Abstract:
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 H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.
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