2019
DOI: 10.26434/chemrxiv.8038541.v1
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A Density-Based Basis-Set Correction for Wave Function Theory

Abstract: <div><div><div><p>We report a universal density-based basis-set incom-<br>pleteness correction that can be applied to any wave<br>function method. The present correction, which ap-<br>propriately vanishes in the complete basis set (CBS)<br>limit, relies on short-range correlation density func-<br>tionals (with multi-determinant reference) from range-<br>separated density-functional theory (RS-DFT) to esti-<br>mate the basis-set incompleteness er… Show more

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Cited by 7 publications
(15 citation statements)
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“…Because wavefunction-and density-based methods exhibit different basis set dependencies, [101][102][103] in a second stage, we also perform CC2 48 calculations with cc-pVTZ and aug-cc-pVQZ so as to get closer to the complete basis set (CBS) limit (see below).…”
Section: Basis Setsmentioning
confidence: 99%
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“…Because wavefunction-and density-based methods exhibit different basis set dependencies, [101][102][103] in a second stage, we also perform CC2 48 calculations with cc-pVTZ and aug-cc-pVQZ so as to get closer to the complete basis set (CBS) limit (see below).…”
Section: Basis Setsmentioning
confidence: 99%
“…All our TD-DFT calculations have been performed with GAUSSIAN 16, 108 using the ultrafine quadrature grid. As the convergence with respect to the basis set size of vertical excitation energies stemming from density-based methods (such as TD-DFT) and wavefunction-based methods tend to significantly differ, [101][102][103] we have decided to perform the TD-DFT benchmarks with the aug-cc-pVQZ basis set (i.e., using the TBE/aug-cc-pVQZ values as references), which is likely large enough to be close to the CBS limit for both families of methods. We have selected the following XCFs to perform our calculations: two global hybrids with rather low exact exchange percentage, B3LYP (20%) 10,137-139 and PBE0 (25%), 11,12 one global hybrid with a much larger share of exact exchange, M06-2X (54%), 78 and five RSHs (CAM-B3LYP, 15 LC-𝜔HPBE, 140 𝜔B97X, 17 𝜔B97X-D, 141 and M11 142 ).…”
Section: Td-dft Benchmarksmentioning
confidence: 99%
“…55 The basis-set correction presented here follow a different route, and relies on the range-separated density-functional theory (RS-DFT) formalism to capture, thanks to a short-range correlation functional, the missing part of the short-range correlation effects. 56 As shown in recent studies on both groundand excited-state properties, 57,58 similar to F12 methods, it significantly speeds up the convergence of energetics towards the CBS limit while avoiding the usage of the large auxiliary basis sets that are used in F12 methods to avoid the numerous three-and four-electron integrals. [50][51][52][53][54][59][60][61] Explicitly correlated F12 correction schemes have been derived for second-order Green function methods (GF2) 35,[62][63][64][65][66][67][68][69][70][71][72] by Ten-no and coworkers 73,74 and Valeev and coworkers.…”
Section: γ(123)mentioning
confidence: 99%
“…where s(r) = ∇n(r)/n(r) 4/3 is the reduced density gradient and the correlation energy per particle εsrPBE c,md n, s, µ interpolates between the usual PBE correlation energy per particle 95 at µ = 0 and the exact large-µ behavior 92,96,97 using the on-top pair density of the Coulombic uniform electron gas (see Ref. 57). Note that the information on the local basis-set incompleteness error is provided to these RS-DFT functionals through the range-separation function µ B (r).…”
Section: Short-range Correlation Functionalsmentioning
confidence: 99%
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