The general expression for the sixth-order Msller-Plesset (MP6) energy, E(MP6), has been dissected in the principal part d and the renormalization part 9. Since 2 contains unlinked diagram contributions, which are canceled by corresponding terms of the principal part d, E(MP6) has been derived solel
The calculation of higher-order energies in the many-body perturbation theory series
β Scribed by P.J. Knowles; K. Somasundram; N.C. Handy; K. Hirao
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 340 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The second-order multireference perturbation theory employing multiple partitioning of the many-electron Hamiltonian into a zero-order part and a perturbation is formulated in terms of many-body diagrams. The essential difference from the standard diagrammatic technique of Hose and Kaldor concerns t
A comparison of sixth-order Mdler-Plesset perturbation energies (MP6) with the corresponding full configuration interaction (FCI) energies shows that in the case of equilibrium geometries MP6 values differ by just 1.7 mhartree. MP6 correlation energies turn out to be important for systems with oscil
The electric dipole moment (p,), dipole polarizability (CQ) and first (Balk) and second (v,,& dipole hyperpolarizability of ammonia were obtained from finite-field self-consistent-field (SCF) and complete fourth-order many-body perturbation theory (MP4) calculations. With z as the C, axis, the follo
The rotational constants of HSSi+ and HSiS+ are calculated by fourth-order many-body perturbation theory utilizing a doublezeta plus polarization basis set. The results agree with a previous CI estimate that HSSi+ (bent) is more stable than HSW (linear) and frequencies of rotational lines are predic