Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers
AffiliationUniv Arizona, Dept Chem & Biochem
Univ Arizona, Dept Phys
MetadataShow full item record
PublisherAMER INST PHYSICS
CitationAlgorithms 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 Physics
JournalThe Journal of Chemical Physics
Rights© 2016 Author(s). Published by AIP Publishing.
Collection InformationThis 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 email@example.com.
AbstractAlgorithms 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.
NotePublished online 02 May 2016. 12 month embargo.
VersionFinal published version
SponsorsPolish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]