A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians

Calculation of frequency-dependent polar

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 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 184 KB 👁 2 views

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 nonde