Well-tempered Gaussian basis sets for the calculation of matrix Hartree—Fock wavefunctions

Huzinaga, Sigeru; Kłobukowski, Mariusz

doi:10.1016/0009-2614(93)89323-a

Cited by 296 publications

(163 citation statements)

References 17 publications

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“…The WTBS basis [36,37] set is used for all calculations presented here. A diffuse sp shell is also added to the Pb 2+ and O 2− orbitals in order to better represent the ionic bonds present in this system.…”

Section: +mentioning

confidence: 99%

Investigating the nuclear Schiff moment of²⁰⁷Pb in ferroelectric PbTiO₃

Ludlow

Sushkov

2013

J. Phys. B: At. Mol. Opt. Phys.

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Abstract. A positive experimental measurement of the nuclear Schiff moment would have important implications for physics beyond the standard model. To aid in the interpretation of a proposed experiment to measure the nuclear Schiff moment of 207 Pb in the ferroelectric PbTiO 3 , three-dimensional Hartree-Fock calculations have been performed to model the local electronic structure in the vicinity of the Pb nucleus. The energy shift due to the Schiff moment is found to be a factor of 2 smaller in comparison to existing estimates.

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Section: +mentioning

confidence: 99%

Investigating the nuclear Schiff moment of²⁰⁷Pb in ferroelectric PbTiO₃

Ludlow

Sushkov

2013

J. Phys. B: At. Mol. Opt. Phys.

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“…For example, the sizes of DZP, TZP, and QZP sets of 58 Ce,64 Gd, and 71 Lu atoms with a 5d electron are In the construction of the standard sets, we used the minimal-type SCF basis set constructed in Sec. 2.1 augmented by (13s12p12d10f8g7h5i) primitives, which are the valence part of well-tempered primitive sets by Huzinaga et al [27] extended for the g, h, and i azimuthal quantum numbers. We carried out two separate configuration interaction (CI) calculations for core and valence electrons, in which the N shell electrons were considered in a core CI calculation, and the O and P shell electrons were in a valence CI calculation.…”

Section: Determination Of Standard Accurate Setsmentioning

confidence: 99%

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)

et al. 2012

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For the 15 lanthanide atoms 57 La through 71 Lu, we report Sapporo-DK-nZP sets (n = D, T, Q), which are natural extensions of the Sapporo-(DK)-nZP sets for lighter atoms and efficiently incorporate the correlation among electrons in the N through P shells as well as the relativistic effect. The present sets well describe the correlation among the 4s and 4p electrons, which are important in the excitation of 4f electrons. Atomic test calculations of 57 La, 58 Ce, 59 Pr, and 60 Nd at configuration interaction with the Davidson correction level of theory confirm high performance of the present basis sets. Molecular test calculations are carried out for 57 LaF and 70 YbF diatomics at the coupled cluster level of theory. The calculated spectroscopic constants approach smoothly to the experimental values as the quality of the basis set increases.

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“…A second set of calculations also employed the RCCSD͑T͒ procedure, but this time employed the (24s16p) basis set from Huzinaga and Klobukowski, 36 which was contracted to ͓3s2 p͔. This was augmented with the same uncontracted (9s10p6d4 f 3g2h) basis functions as above, giving a ͓12s12p6d4 f 3g2h͔ basis set.…”

Section: Computational Detailsmentioning

confidence: 99%

What is the ground electronic state of KO?

Lee

Soldán

Wright

2002

The Journal of Chemical Physics

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High-level, restricted coupled cluster with singles, doubles, and perturbative triples calculations are performed to determine the ground electronic state of KO. In the absence of spin-orbit coupling, we find that the ground state is a 2 ⌺ ϩ state, with a 2 ⌸ state lying just over 200 cm Ϫ1 higher in energy. We ascertain that basis set extension, higher-order correlation energy, mass-velocity, and Darwin relativistic terms do not change this ordering. We then calculate the low-lying ⍀ states when spin-orbit coupling is turned on. The 2 ⌺ 1/2 ϩ state undergoes an avoided crossing with the 2 ⌸ 1/2 state, and we therefore designate the ground state as X 1 2 . This state is essentially 2 ⌺ 1/2 ϩ at short R, but essentially 2 ⌸ 1/2 at long R; there is a corresponding A 1 2 state with the opposite behavior. These states have significantly different shapes and so spectroscopy from the adiabatic states. Finally, we calculate the dissociation energy D 0 , of KO as 66Ϯ1 kcal mol Ϫ1 and derive ⌬H f (KO, 0 K) as 13.6Ϯ1 kcal mol Ϫ1 .

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Well-tempered Gaussian basis sets for the calculation of matrix Hartree—Fock wavefunctions

Cited by 296 publications

References 17 publications

Investigating the nuclear Schiff moment of²⁰⁷Pb in ferroelectric PbTiO₃

Investigating the nuclear Schiff moment of²⁰⁷Pb in ferroelectric PbTiO₃

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)

What is the ground electronic state of KO?

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Well-tempered Gaussian basis sets for the calculation of matrix Hartree—Fock wavefunctions

Cited by 296 publications

References 17 publications

Investigating the nuclear Schiff moment of207Pb in ferroelectric PbTiO3

Investigating the nuclear Schiff moment of207Pb in ferroelectric PbTiO3

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)

What is the ground electronic state of KO?

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Investigating the nuclear Schiff moment of²⁰⁷Pb in ferroelectric PbTiO₃

Investigating the nuclear Schiff moment of²⁰⁷Pb in ferroelectric PbTiO₃