Reliable Gaussian basis sets for closed‐shell atoms

Radzio, Elżbieta; Andzelm, Jan

doi:10.1002/jcc.540080204

Cited by 15 publications

(6 citation statements)

References 45 publications

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“…This e ective Hamiltonian has as property that when used in a Hartree± Fock calculation both the total scaled ZORA Hartree± Fock energy and the scaled ZORA orbital energies are reproduced. Thus, (1) both methods require the change in the kinetic energy operator (equation (4)), and (2) scaled ZORA needs a change in the one-electron operator (equation (8)) in addition to replacing the kinetic energy operator by the ZORA kinetic energy (equation (4)). This de® nes an e ective scaled ZORA Hamiltonian which reproduces the total scaled energy.…”

Section: …9 †mentioning

confidence: 99%

“…In 1987 Radzio and Andzelm [8] stated that relativistic e ects lower the potential energy minimum of the xenon dimer by about 20%. They concluded, on the basis of model potential calculations, that this e ect was due mainly to the lowering of the SCF total energy, since the dispersion energy changed much less signi® cantly upon inclusion of relativity.…”

Section: Introductionmentioning

confidence: 99%

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Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers

Faas¹,

Lenthe²,

Snijders³

2000

Mol. Phys.

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The ab initio scalar ZORA approach, which was previously tested within the context of numerical and basis set SCF calculations, is generalized to include electron correlation. The technical details of the method are investigated in calculations on the systems Ne 2 , Ar 2 , Kr 2 and Xe 2 . For the weakly bonded rare gas dimers we calculated the bond lengths and well depths using the non-relativistic ZORA and scaled ZORA MP2 method. The relativistic e ect on the potential energy minimum, obtained with the most accurate method (scaled ZORA) is shown to be very close to that of the Dirac-Fock MP2 method.

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Section: …9 †mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers

Faas¹,

Lenthe²,

Snijders³

2000

Mol. Phys.

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“…47 On the other hand, the effect of relativity is not so pronounced for rare gases up to Kr. 47,48 The third one is that, in all the PEC scans, the interaction energies are calibrated with respect to the energy value at highest separation distance for each of the CO 2 -Rg systems studied. Among the four CO 2 -Rg systems that are studied in the present investigation, CO 2 -He and CO 2 -Ar are the ones widely investigated.…”

Section: Resultsmentioning

confidence: 99%

Suitability of Double Hybrid Density Functionals and Their Dispersion-Corrected Counterparts in Producing the Potential Energy Curves for CO₂−Rg (Rg: He, Ne, Ar and Kr) Systems

Seal

Chakrabarti

2009

J. Phys. Chem. A

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The present work aims to establish the suitability of double hybrid density functionals in explaining the potential energy curves of carbon dioxide-rare gas (CO(2)-Rg; Rg: He, Ne, Ar, and Kr) systems. The interaction energies of the most stable T-shaped configuration of all CO(2)-Rg systems have been evaluated using pure gradient-corrected functionals and double hybrid density functionals and their dispersion-corrected analogs with the use of Dunning's augmented correlation consistent polarized valence triple-zeta (aug-cc-pVTZ) basis function. The equilibrium separation distance, r, between CO(2) and Rg obtained from the potential energy curves for these CO(2)-Rg systems are then compared with the experimental as well as with some earlier theoretical non-density functional theory (non-DFT) results. Our investigation suggests that for CO(2)-Ar/Kr systems, the r values obtained using the short-range corrected double hybrid mPW2PLYP functional is in excellent agreement with the experimental distances of separation. On the other hand, the short-range corrected double hybrid B2PLYP functional reproduces the experimental r values for the CO(2)-He/Ne systems quite satisfactorily. Interestingly, for lighter CO(2)-Rg (Rg: He and Ne) complexes, the B2PLYP functional fails to explain the potential energy surface, whereas the mPW2PLYP functional satisfactorily explains the potential well depth. On the other hand, for higher Rg complexes, none of the functionals are able to produce satisfactory potential well depth. Hence, the overall investigation suggests that, although double hybrid density functionals and other density functionals are good for predicting separation distance, they fail to produce correct interaction energy values in higher CO(2)-Rg complexes.

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“…H 2 O: D95(9s5p/4s) contracted to [4s2p/2s], (12s7p/6s)[7s4p/4s], (14s9p/9s), uncontracted; He: (4s)[2s], (6s)[4s], (10s); Ne: (11s6p)[5s3p]; Ar: (15s9p)[6s4p]; Kr: (17s13p6d)[6s5p2d]; Xe: (16s13p7d)[7s6p4d].…”

Section: Computational Strategymentioning

confidence: 99%

Interaction Electric Hyperpolarizability Effects in Weakly Bound H₂O···Rg (Rg = He, Ne, Ar, Kr and Xe) Complexes^†

Haskopoulos¹,

Maroulis²

2010

J. Phys. Chem. A

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We report an extensive high-level ab initio theoretical investigation of the interaction electric properties of the weakly bound complexes of water with rare gases, H(2)O...Rg (Rg = He, Ne, Ar, Kr and Xe). Our approach relies on finite-field many-body perturbation theory (MP) and coupled-cluster (CC) calculations with flexible, carefully designed basis sets of Gaussian-type functions (GTFs). We have obtained estimates of the electron correlation effects on the reference self-consistent field (SCF) values at all levels of theory employed in this work. For the planar equilibrium configuration (C(s) symmetry) of the complexes, at the CCSD(T) level of theory, the interaction mean first hyperpolarizability is positive (SCF values in parentheses): beta(int)/e(3)a(0)(3)E(h)(-2)(H(2)O-Rg) = 0.72 (0.56), 1.20 (0.79), 7.04 (4.28), 9.88 (5.34), and 15.52 (6.68) for Rg = He, Ne, Ar, Kr, and Xe, respectively. For the interaction mean second hyperpolarizability, we have obtained (SCF values in parentheses): gamma(int)/e(4)a(0)(4)E(h)(-3)(H(2)O-Rg) = -18.93 (-14.19), -37.78 (-24.35), -83.16 (-72.42), -102.92 (-125.70), and -206.45 (-286.83) for Rg = He, Ne, Ar, Kr, and Xe. In addition to the equilibrium values of the interaction electric properties, we have also extracted information for their dependence on the variation of the distance of the rare gas atom from the center of mass of the water molecule (without changing direction). The gradient of the interaction mean second hyperpolarizability at the equilibrium configuration is determined as (dgamma(int)/dR)(e)/e(4)a(0)(3)E(h)(-3)(H(2)O-Rg) = 9.89 (He), 25.42 (Ne), 73.71 (Ar), 144.71 (Kr), and 324.68 (Xe).

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Reliable Gaussian basis sets for closed‐shell atoms

Cited by 15 publications

References 45 publications

Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers

Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers

Suitability of Double Hybrid Density Functionals and Their Dispersion-Corrected Counterparts in Producing the Potential Energy Curves for CO₂−Rg (Rg: He, Ne, Ar and Kr) Systems

Interaction Electric Hyperpolarizability Effects in Weakly Bound H₂O···Rg (Rg = He, Ne, Ar, Kr and Xe) Complexes^†

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Reliable Gaussian basis sets for closed‐shell atoms

Cited by 15 publications

References 45 publications

Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers

Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers

Suitability of Double Hybrid Density Functionals and Their Dispersion-Corrected Counterparts in Producing the Potential Energy Curves for CO2−Rg (Rg: He, Ne, Ar and Kr) Systems

Interaction Electric Hyperpolarizability Effects in Weakly Bound H2O···Rg (Rg = He, Ne, Ar, Kr and Xe) Complexes†

Contact Info

Product

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Suitability of Double Hybrid Density Functionals and Their Dispersion-Corrected Counterparts in Producing the Potential Energy Curves for CO₂−Rg (Rg: He, Ne, Ar and Kr) Systems

Interaction Electric Hyperpolarizability Effects in Weakly Bound H₂O···Rg (Rg = He, Ne, Ar, Kr and Xe) Complexes^†