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Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1)

Yury Minenkov1,2, Luigi Cavallo3, Kirk A Peterson4

  • 1N.N. Semenov Federal Research Center for Chemical Physics RAS, Moscow, Russian Federation.

Journal of Computational Chemistry
|November 18, 2022
PubMed

Keywords:
DLPNO-CCSD(T1)atomization energiesbasis setsdiffuse functionsenthalpy of formation

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