AI Article Synopsis
- The study develops algorithms for calculating leading mass-velocity (MV) and Darwin (D) relativistic corrections, focusing on electronic wave functions expressed with n-electron explicitly correlated Gaussian functions.
- The implemented algorithms were tested on ground-state potential energy curves for H2 and LiH molecules, demonstrating their effectiveness.
- These algorithms are versatile and can be used for systems with any number of electrons, making them widely applicable in quantum chemistry calculations.
Article 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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| http://dx.doi.org/10.1063/1.4947553 | DOI Listing |
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