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The Journal of Chemical Physics
Article . 2010 . Peer-reviewed
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Scalar relativistic explicitly correlated R12 methods

Authors: Bischoff, Florian A.; Valeev, Edward F.; Klopper, Wim; Janssen, Curtis. L.;

Scalar relativistic explicitly correlated R12 methods

Abstract

Combinations of explicitly correlated R12 wave functions with relativistic Douglas–Kroll–Hess (DKH) Hamiltonians are discussed. We considered several ways to incorporate the relativistic terms into the second-order Møller–Plesset R12 method and applied them to the helium isoelectronic series to investigate their accuracy and numerical stability. Among the approaches are the evaluation of the relativistic terms via double resolution-of-the-identity and the explicit evaluation of all terms up to O(c−4) using the Pauli Hamiltonian. Numerical collapse of the latter can be avoided if the R12 amplitudes are determined by Kato’s cusp condition. Closed formulas for new two-electron integrals that include the mass-velocity term have been derived and implemented into the LIBINT2 integral library. The proposed approaches are not restricted to DKH and can be combined with other one- and two-component relativistic Hamiltonians.

Country
Germany
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Keywords

info:eu-repo/classification/ddc/540, ddc:540, Chemistry & allied sciences, 540

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
16
Average
Average
Top 10%
Green