Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
Coupled-cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates
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pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.