Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers
Affiliation
Univ Arizona, Dept Chem & BiochemUniv Arizona, Dept Phys
Issue Date
2016-05-07
Metadata
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AMER INST PHYSICSCitation
Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers 2016, 144 (17):174101 The Journal of Chemical PhysicsJournal
The Journal of Chemical PhysicsRights
© 2016 Author(s). Published by AIP Publishing.Collection Information
This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.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 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.Note
Published online 02 May 2016. 12 month embargo.ISSN
0021-96061089-7690
Version
Final published versionSponsors
Polish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]ae974a485f413a2113503eed53cd6c53
10.1063/1.4947553