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- W2087381954 startingPage "1498" @default.
- W2087381954 abstract "A systematic procedure is proposed for obtaining a correlated multiconfiguration Hartree-Fock (MCHF) wave function for the $1{s}^{2}2{s}^{2}^{1}S$ ground state of Be. With $ensuremath{Phi}_{}^{mathrm{MCHF}}{}_{2}{}^{}={a}_{1}|1{s}^{2}2{s}^{2}〉+{a}_{2}|1{s}^{2}2{p}^{2}〉$ as a zero-order approximation, a first-order correction ${ensuremath{Phi}}^{(1)}$ is derived consisting of sums of the type $ensuremath{Sigma}{nensuremath{ge}3}^{}ensuremath{Sigma}{mensuremath{ge}3}^{}{c}_{nm}|ensuremath{alpha}ensuremath{beta}mathrm{nlm}{l}^{ensuremath{'}}^{1}S〉$, where $ensuremath{alpha},ensuremath{beta}ensuremath{subset}{1s,2s,2p}$. By transforming the basis of radial functions a reduced form consisting of a single sum is obtained for each such double sum. A numerical MCHF procedure is used to compute the separated pair-correlated functions. These functions are then combined in a configuration-interaction calculation. For Be, 99.1% of the correlation was accounted for in 52 configurations, yielding a total energy of - 14.66587 a.u." @default.
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- W2087381954 date "1974-04-01" @default.
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- W2087381954 title "Correlation study of Be<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mn>2</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>by a separated-pair numerical multiconfiguration Hartree-Fock procedure" @default.
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- W2087381954 doi "https://doi.org/10.1103/physreva.9.1498" @default.
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