Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Prascher, Brian P.; Woon, David E.; Peterson, Kirk A.; Dunning, Thom H.; Wilson, Angela K.

doi:10.1007/s00214-010-0764-0

Cited by 628 publications

(501 citation statements)

References 77 publications

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“…For the coupled-cluster calculations we applied the aug-cc-pCVTZ basis set for the Li atom [46], whereas we chose a basis set constructed from the (15s 14p 12d 11f 8g)/[8s 8p 7d 7f 5g] wave functions of Dolg and Cao [47,48] for the ytterbium atom. This ytterbium basis relies on a relativistic pseudopotential that describes the inner orbitals up to the 3d 10 shell.…”

Section: Trimer Potential Energy Surfacementioning

confidence: 99%

Ultracold chemistry with alkali-metal–rare-earth molecules

et al. 2015

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A first principles study of the dynamics of 6 Li( 2 S)+ 6 Li 174 Yb( 2 Σ + )→ 6 Li2( 1 Σ + )+ 174 Yb( 1 S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li2Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate coefficients by a factor of two. The reaction exoergicity populates vibrational levels as high as v = 19 of the 6 Li2 molecule in the limit of zero collision energy. Product vibrational distributions from the close-coupling calculations reveal sensitivity to inclusion of three-body forces in the interaction potential. Overall, the results indicate that a simplified model based on the long-range potential is able to yield reliable values of the total reaction rate coefficient in the ultracold limit but a more rigorous approach based on statistical quantum or quantum close-coupling methods is desirable when product rovibrational distribution is required.

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Section: Trimer Potential Energy Surfacementioning

confidence: 99%

Ultracold chemistry with alkali-metal–rare-earth molecules

et al. 2015

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“…For the first two systems, namely, Be and H 2 , all calculations were performed in aug-cc-pVQZ basis set, for the latter three, i.e., BH, H 2 O, and CO, in aug-cc-pVTZ basis set. 35,36 As a reference we use the coupled clusters singles doubles (CCSD) results obtained with DALTON quantum chemistry package 37 in the same basis sets. Unlike in earlier works 24,28 the functionals are not minimized via the optimized effective potential method but in a procedure of direct minimization with respect to the orbitals (with fixed occupation numbers), described in our previous work.…”

Section: Performance Of the Corrected Functionalsmentioning

confidence: 99%

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

Pastorczak

Pernal

2014

The Journal of Chemical Physics

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Articles you may be interested in Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces J. Chem. Phys. 143, 234107 (2015) (2001)] (the acronym eDFT proposed in analogy to eHF -ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self-and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional. © 2014 AIP Publishing LLC. [http://dx

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“…For all the other atoms, we have constructed uncontracted d-aug-cc-pCV5Z basis sets by augmenting available basis sets with diffuse functions using the standard even-tempered procedure. For Ne, Ar, Kr, Be, and Mg, the basis sets are obtained from the aug-ccpCV5Z basis sets [72][73][74][75] by adding one diffuse function for each angular momentum of the original basis. For Ca, the basis set is obtained from the cc-pCV5Z basis set [76] by adding two diffuse functions for each angular momentum of the original basis.…”

Section: Computational Detailsmentioning

confidence: 99%

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

Toulouse¹,

Rebolini²,

Gould³

et al. 2013

The Journal of Chemical Physics

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We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density approximation (LDA) for calculating isotropic C6 dispersion coefficients of homodimers of a number of closed-shell atoms and small molecules. This range-separated TDDFT tends to give underestimated C6 coefficients of small molecules with a mean absolute percentage error of about 5%, a slight improvement over standard TDDFT in the adiabatic LDA which tends to overestimate them with a mean absolute percentage error of 8%, but close to time-dependent Hartree-Fock which has a mean absolute percentage error of about 6%. These results thus show that introduction of long-range HF exchange in TDDFT has a small but beneficial impact on the values of C6 coefficients. It also confirms that the present variant of rangeseparated TDDFT is a reasonably accurate method even using only a LDA-type density functional and without adding an explicit treatment of long-range correlation.

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Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Cited by 628 publications

References 77 publications

Ultracold chemistry with alkali-metal–rare-earth molecules

Ultracold chemistry with alkali-metal–rare-earth molecules

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

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