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Towards Universal R12 Consistent Basis Sets

Authors: Jozef Noga; Pierre Valiron;

Towards Universal R12 Consistent Basis Sets

Abstract

Using H- and H2 as examples, it is demonstrated that parameters of the one-electron basis sets optimized for explicitly correlated R12 calculations are quite different from those developed for conventional calculations that utilize a usual configuration interaction expansion for the wavefunction. Systematic development of universal R12 suited basis sets is suggested, using the even-tempered paradigm. In explicitly correlated calculations, such R12 consistent basis sets should describe the given atom in a variety of bonding situations with a few μEh absolute accuracy.

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Powered by OpenAIRE graph
Found an issue? Give us feedback
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!
25
Average
Top 10%
Top 10%
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