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- W2034031519 endingPage "11733" @default.
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- W2034031519 abstract "We perform the first calculations of frequency-dependent first hyperpolarizabilities in the second-order Møller–Plesset perturbation theory (MP2) as analytical third derivatives of the time-averaged MP2 quasienergy with respect to electric field strengths. The calculations of frequency-dependent first hyperpolarizabilities using the quasienergy derivative (QED) method-based MP2 (QED-MP2) response theory are presented for the electro-optic Pockels effect (EOPE) [β(−ω;ω,0)] and second harmonic generation (SHG) [β(−2ω;ω,ω)] of the FH, H2O, CO, and NH3 molecules. The QED-MP2 values of the SHG first hyperpolarizabilities β∥(−2ω;ω,ω) for the H2O, CO, and NH3 molecules show good agreement with the experimental values. The QED-MP2 response theory is the simplest in ab initio methods for including dynamical electron correlation effects in dynamic response properties efficiently." @default.
- W2034031519 created "2016-06-24" @default.
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- W2034031519 date "1999-06-22" @default.
- W2034031519 modified "2023-10-17" @default.
- W2034031519 title "Calculation of frequency-dependent first hyperpolarizabilities using the second-order Møller–Plesset perturbation theory" @default.
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- W2034031519 doi "https://doi.org/10.1063/1.479171" @default.
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