Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

Gaussian basis sets for molecular applications

“…[214] The resulting OptRI ABSs are compact and produce negligible RI errors compared to the basis set incompleteness error of the underlying OBS, both for correlation and relative energies. Although originally published to match the cc-pVnZ-F12 bases, the same methodology has been used to produce OptRI sets specifically matched to aug-cc-pVnZ bases, [215] to cc-pCVnZ-F12 bases, [51] for the light alkali and alkaline earth elements, [95] and for the group 11 and 12 transition metal elements. [186] It has been observed that while these OptRI basis sets are not optimal for producing the largest CABS singles energy corrections, if relative energies are considered the OptRI sets in conjunction with CABS singles corrections are sufficient to practically eliminate the HF basis set error.…”

The MP2‐F12 method in the TURBOMOLE program package

“…The energy obtained is invariant to rotations of occupied orbitals and is size extensive. However, in contrast to standard MP2 theory, the cost scales with system size as n 6 , both for the construction of the intermediates B, V , X, and C, and also for solving eq. (36).…”

“…When define is used to set up the cabs basis, the library cabasen is searched. This library contains the optimized cabs basis sets 5,6 for the cc-pVXZ-F12 basis sets of Peterson et al 4,7 For other basis sets, the auxiliary basis in the library cabasen is identical with the auxiliary basis in the library cbas.…”

“…[1][2][3] Although historically the field of R12/F12 explicit correlation has been associated with an abundance of approximations and associated acronyms, this has now crystallized to a few useful variants through a consensus among the community of developers. Furthermore, specially optimized orbital and auxiliary basis sets are now available for F12 methods, [4][5][6][7][8] and the calculations can be performed in a black-box manner, at least for compounds of light elements. The double-zeta F12 basis sets are sufficient to reduce the basis set incompleteness errors of F12 methods to below 0.30 kJ/mol per valence electron for reaction energies while basis set errors with triple-zeta F12 basis sets are less than 0.05 kJ/mol per valence electron, which can be further reduced through extrapolation.…”

Communication: Explicitly correlated formalism for second-order single-particle Green’s function

“…10 The basis set for the OBS that we used is aug-cc-pVXZ with the corresponding density-fitting basis set, aug-cc-pVXZ-RI, where X=D,T,Q,5 (X represents basis set cardinal number) and aug-cc-pVXZ-CABS basis set for the calculations with explicit correlations. [30][31][32][33][34] All computations were performed with the frozen-core approximation. The Slater-type correlation factor, f (r 12 ) = (1 − exp(−γr 12 )/γ), with γ = 1.3, 1.9 and 2.1 Bohr −1 for the basis sets aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ has been used.…”