1997•International Journal of Quantum ChemistryRequires access
Calculation of frequency‐dependent polarizabilities for open‐shell systems at the second‐order Møller–Plesset perturbation theory level based on the quasi‐energy derivative method
Takao Kobayashi, Kotoku Sasagane, Kizashi Yamaguchi
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Abstract
We extended the dynamic response theory in the Møller–Plesset perturbation theory (MPPT) based on the quasi-energy derivative (QED) method for closed-shell systems to that for open-shell systems. In this study we perform the calculations of frequency-dependent polarizabilities α(−ω; ω) for nondegenerate open-shell doublet systems (Li, Na, and K atoms and BeH, MgH, CaH, CN, and NH2 molecules) in the second-order Møller–Plesset perturbation theory (MP2) starting with time-dependent restricted open-shell Hartree–Fock (TDROHF) approximation. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 665–677, 1997