✦ LIBER ✦

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

✍ Scribed by Takao Kobayashi; Kotoku Sasagane; Kizashi Yamaguchi

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 184 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:5<665::aid-qua33>3.0.co;2-z

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✦ Synopsis

We extended the dynamic response theory in the Møller᎐Plesset Ž . Ž . 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 Ž . calculations of frequency-dependent polarizabilities ␣ y; for nondegenerate open-Ž shell doublet systems Li, Na, and K atoms and BeH, MgH, CaH, CN, and NH 2 . Ž . molecules in the second-order Møller᎐Plesset perturbation theory MP2 starting with Ž . time-dependent restricted open-shell Hartree᎐Fock TDROHF approximation.