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.
Original language | English (US) |
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Article number | 174101 |
Journal | Journal of Chemical Physics |
Volume | 144 |
Issue number | 17 |
DOIs | |
State | Published - May 7 2016 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry