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pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods

Fishman, Vladimir et al.
arXiv (All) · Papers
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chemical-physics
Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically $\propto L^{-7}$, with L the highest angular momentum) than orbital-only approaches. Yet it has been pointed out that cc-pVnZ-F12 basis sets themselves are substantially larger than
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