title: Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers.
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.
authors.affiliation: Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń, PL 87-100, Poland.
authors.forename: Monika
authors.initials: M
authors.lastname: Stanke
authors.affiliation: Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń, PL 87-100, Poland.
authors.forename: Ewa
authors.initials: E
authors.lastname: Palikot
authors.affiliation: Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721, USA.
authors.forename: Ludwik
authors.initials: L
authors.lastname: Adamowicz