Accurate variational calculations of energies of the 2<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow /><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math><i>S</i>, 2<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow /><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow

Pipin, Janusz; Bishop, David M.

doi:10.1103/physreva.45.2736

Cited by 114 publications

(45 citation statements)

References 58 publications

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“…For the sake of comparison, we also include in Table 2 the results of two recent theoretical studies of the Li atom. The first employs the fourth-order MBPT and the standard UHFbased CCSD(T) methods with a very large basis set (44), while the second one relies on the combined configuration interaction and Hylleraas methods (45). It is very encouraging that the CCSD(is) polarizability is very close to the result provided by these extensive calculations, all of these Can.…”

Section: Resultssupporting

confidence: 57%

Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach

Paldus¹,

Li²

1996

Can. J. Chem.

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The recently developed and implemented state selective, fully spin-adapted coupled cluster (CC) method that employs a single, yet effectively multiconfigurational, spin-free reference and the formalism of the unitary group approach (UGA) to the many-electron correlation problem, has been employed to calculate static electric properties of various open-shell ( 0 s ) systems using the finite field (FF) technique. Starting with the lithium atom, the method was applied at the first-order interacting space single and double excitation level (CCSD(is)) to several first-and second-row hydrides having OS ground state, namely to the CH, NH, OH, SiH, PH, and SH radicals. In the case of NH we also considered three OS excited states. In all cases the dipole moment and polarizability were determined using a high quality basis set and compared with the experiment, whenever available, as well as with various configuration interaction results and other theoretical results that are available from the literature. The agreement of our CCSD(is) values with experiment is very satisfactory except for the 3~-ground state of the NH radical, where the experimentally determined dipole moment is too small. No experimental data are available for the corresponding polarizabilities. It is also shown that the FF technique is not suitable for calculations of higher order static properties, such as the hyperpolarizability P and y tensors. For this reason we formulate the linear response version of our UGA-based CCSD approach and discuss the aspects of its future implementation.Key words: static molecular properties, dipole moments, polarizabilities, free radicals, unitary group based coupled cluster method, linear response theory, finite field technique.RCsurnC : On a utilisk la mtthode des cccoupled cluster,, (((CCn) complktement adaptCe aux spin et sClective des Ctats, dCveloppCe et mise en place rkcemment, qui n'utilise qu'une rCfCrence sans spin, mais qui est malgrC tout effectivement multiconfigurationnelle, ainsi que le formalisme de groups unitaires (NUGAD) au problkme de la corrClation de plusieurs Clectrons pour calculer les propriCtCs statiques de divers systernes en couches ouvertes (c

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Section: Resultssupporting

confidence: 57%

Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach

Paldus¹,

Li²

1996

Can. J. Chem.

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“…Schulze-Hagenest et al [5] Azencot and Goutte [6] Heldt and Leuchs [7] Pipin and Bishop [23] Chung [25] This work (M =~) …”

Section: Calculations and Resultsmentioning

confidence: 99%

Theoretical lithium 22S→22Pand 2
Zhou
¹
,
Drake
²

1995
Phys. Rev. A

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“…Large scale calculations using fully correlated Hylleraas basis sets can attain a degree of precision not possible for calculations based on orbital basis sets [19,24,25]. There have been many calculations of the dynamic polarizability for Li [18,[26][27][28][29][30][31][32], but fewer for Be + [28,30]. The present calculation is by far the most precise calculation of the dynamic polarizability that is based upon a solution of the non-relativistic Schrödinger equation.…”

Section: Introductionmentioning

confidence: 92%

“…All of the values listed are accurate to about ±1 in the fifth digit for ω ≤ 0.11388 a.u.. Some of the alternate calculations of the α 1 (ω) polarizabilities [18,[26][27][28]32] are listed in Table II. Dynamic polarizabilities from some less accurate calculations [29][30][31] have not been tabulated.…”

Section: B Polarizability Definitionsmentioning

confidence: 99%

Dynamic dipole polarizabilities of the Li atom and the Be+ion

et al. 2010

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The dynamic dipole polarizabilities for the Li atom and the Be + ion in the 2 2 S and 2 2 P states are calculated using the variational method with a Hylleraas basis. The present polarizabilities represent the definitive values in the non-relativistic limit. Corrections due to relativistic effects are also estimated. Analytic representations of the polarizabilities for frequency ranges encompassing the n = 3 excitations are presented. The recommended polarizabilities for 7 Li and 9 Be + were 164.11 ± 0.03 a 3 0 and 24.489 ± 0.004 a 3 0 .

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Accurate variational calculations of energies of the 22S, 22

Cited by 114 publications

References 58 publications

Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach

Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach

Theoretical lithium 22S→22Pand 2
Zhou
¹
,
Drake
²

1995
Phys. Rev. A

Dynamic dipole polarizabilities of the Li atom and the Be+ion

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Accurate variational calculations of energies of the 22S, 22

Cited by 114 publications

References 58 publications

Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach

Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach

Theoretical lithium 22S→22Pand 2Zhou1, Drake2 1995Phys. Rev. A

Dynamic dipole polarizabilities of the Li atom and the Be+ion

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Theoretical lithium 22S→22Pand 2
Zhou
¹
,
Drake
²

1995
Phys. Rev. A