✦ LIBER ✦

Exact size consistency of multireference Møller–Plesset perturbation theory

✍ Scribed by Huub J. J. van Dam; Joop H. van Lenthe; Paul J. A. Ruttink

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 178 KB
Volume: 72
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)72:6<549::aid-qua2>3.0.co;2-g

No coin nor oath required. For personal study only.

✦ Synopsis

Single-reference closed-shell Møller᎐Plesset perturbation theory is well known for its size consistency, a quality that is essential for consistent comparisons of calculations on molecules of different size. However, it is far from obvious whether this quality can be retained in the multireference case. In this work it is shown that an exactly size consistently generalization to multireference perturbation theory can be constructed. The central result is that the zeroth-order Hamiltonian should be constructed using separate projection operators for each excitation level, i.e., it should contain no couplings between different excitation levels.

📜 SIMILAR VOLUMES

Dynamic hyperpolarizabilities in Møller–

Dynamic hyperpolarizabilities in Møller–Plesset perturbation theory

✍ Motoyuki Shiga; Fumihiko Aiga; Kotoku Sasagane 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 279 KB

As a formulation for calculating the dynamic polarizabilities and hyperpolarizabilities, two different types of the time-dependent Møller᎐Plesset Ž . perturbation theory MPPT are presented: the MPPT in the quasienergy derivative Ž . Ž . method QED᎐MPPT and the MPPT in the energylike derivative metho

Many-body multireference Møller—Plesset

Many-body multireference Møller—Plesset and Epstein—Nesbet perturbation theory: Fast evaluation of second-order energy contributions

✍ Renzo Cimiraglia 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 423 KB 👁 1 views

Multireference perturbation theory is examined in connection with the two partitions in the Merller-Plesset and Epstein-Nesbet schemes. The implementation of an efficient diagrammatic technique is described and two examples of application (diazene and the Cr, molecule), involving large variational s

Correlation Corrections to the Molecular

Correlation Corrections to the Molecular Dipole Moment of Closed Shell Molecules via Møller-Plesset Perturbation Theory

✍ H. P. Figeys; P. Geerlings; C. van Alsenoy 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 337 KB 👁 1 views

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