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- W2012140157 abstract "Correlated calculations using many-body perturbation theory and good basis sets for the dipole moment, polarizability, and hyperpolarizabilities of ${mathrm{H}}_{2}$O are reported. The finite-field coupled Hartree-Fock (CHF) theory is used as a zeroth-order approximation, with electron correlation included via the linked-diagram theorem. Single-, double-, and quadruple-excitation contributions are included. It is found that correlation changes $|ensuremath{beta}(ensuremath{omega}=0)|$ by about 50% compared to the CHF result. Even larger changes are found among the components of $stackrel{ensuremath{leftrightarrow}}{ensuremath{gamma}}$. The dependence of the $stackrel{ensuremath{leftrightarrow}}{ensuremath{beta}}$ hyperpolarizability on geometric displacements is investigated, finding that $stackrel{ensuremath{leftrightarrow}}{ensuremath{beta}}$ can be highly sensitive to slight changes in bond lenghts." @default.
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- W2012140157 date "1981-04-01" @default.
- W2012140157 modified "2023-09-23" @default.
- W2012140157 title "Molecular hyperpolarizabilities. II. A correlated study of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>O" @default.
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- W2012140157 doi "https://doi.org/10.1103/physreva.23.1594" @default.
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