2020
DOI: 10.1002/jcc.26171
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Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy

Abstract: The popular method of calculating the noncovalent interaction energies at the coupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] theory level in the complete basis set (CBS) limit was to add a CCSD(T) correction term to the CBS second-order Møller-Plesset perturbation theory (MP2). The CCSD(T) correction term is the difference between the CCSD(T) and MP2 interaction energies evaluated in a medium basis set. However, the CCSD(T) calculations with the medium basis sets are still very… Show more

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Cited by 16 publications
(15 citation statements)
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“…The L7 data set 28 and the C 60 @[6]CPPA buckyball-ring complex are arranged in terms of increasing interaction strength. Gray bars mark the range of interaction energies reported in the literature using alternative wavefunction-based methods (e.g., QCISD(T) 28 , and various local CCSD(T) approaches 49,51,52,[67][68][69][70] ). The yellow bars indicate the delta value (Δ min ) which is the minimum difference between best converged CCSD(T) and FN-DMC, given by the estimated and stochastic error bars (with 95% confidence interval), respectively.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The L7 data set 28 and the C 60 @[6]CPPA buckyball-ring complex are arranged in terms of increasing interaction strength. Gray bars mark the range of interaction energies reported in the literature using alternative wavefunction-based methods (e.g., QCISD(T) 28 , and various local CCSD(T) approaches 49,51,52,[67][68][69][70] ). The yellow bars indicate the delta value (Δ min ) which is the minimum difference between best converged CCSD(T) and FN-DMC, given by the estimated and stochastic error bars (with 95% confidence interval), respectively.…”
Section: Resultsmentioning
confidence: 99%
“…C2C2PD has attracted the most attention to date in the CCSD(T) context as it represents a stepping stone between two widely studied systems: benzene dimer and graphene bilayer 9 . Already C2C2PD has posed a significant challenge to various local CCSD(T) methods due to its slowly-decaying long-range interactions 13,49,51,52,[67][68][69][70] . Considerable efforts have been devoted recently 13,49,51 to narrow down the local CCSD(T) interaction energy of C2C2PD to the range of about −19 to −21 kcal mol −1 .…”
Section: Resultsmentioning
confidence: 99%
“…Further to check the reliability of energetic parameters calculated at ωB97X‐D/6‐311++G** level of theory, single point energies of CHD monomers and its dimers have been calculated at MP2/aug‐cc‐pVXZ (X = D,T) and DLPNO‐Y/aug‐cc‐pVTZ (Y = MP2,CCSD[T]) level of theories. Further extrapolation of these energetics have been performed up to CCSD(T)/CBS limit by using the two formula given by Chen et al [77] ECBSCCSD()T=ECBS[]D,TMP2+[]DLPNOCCSD()T []DLPNOCCSD()T=EaugccpVTZDLPNOCCSD()TEaugccpVTZDLPNOMP2 where, ECBS[]D,TMP2 has been calculated by employing the approach proposed by Varandas and Pansini [78]. Here, the stabilization energy of dimers obtained at ECBSCCSD()T level was found to be very close to what was predicted by ωB97X‐D/6‐311++G** level.…”
Section: Methodsmentioning
confidence: 99%
“…Further extrapolation of these energetics have been performed up to CCSD(T)/CBS limit by using the two formula given by Chen et al [77]…”
Section: Methodsmentioning
confidence: 99%
“…replacing conventional CCSD(T) with the DLPNO analogue. 19 This was tested in neutral dimers of hydrogen bonded complexes, dispersion-dominated complexes and mixed complexes, in datasets S22, HSG, HBC6, NBC10, and S66for which both electrostatics and dispersion play equal roles. Mean average errors were found to be below 1 kJ mol À1 with respect to CCSD(T)/CBS.…”
Section: Chen Et Al Have Investigated the Use Of Dlpno-ccsd(t) In The Determination Of Ccsd(t) Values With A Complete Basis Set (Cbs) Bymentioning
confidence: 99%