𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computation of scattering functions in second-order many-body theory

✍ Scribed by T. Scott

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
679 KB
Volume
33
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analytic evaluation of second derivative
Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions
✍ John F. Stanton; Jürgen Gauss; Rodney J. Bartlett 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 352 KB

Explicit spin-orbital equations are presented for the second derivative of the second-order many-body perturbation theory energy based on unrestricted Hartree-Fock reference functions, and their implementation is briefly discussed. Results are reported for the electric polarizabilities, harmonic vib

Diagrammatic formulation of the second-o
Diagrammatic formulation of the second-order many-body multipartitioning perturbation theory
✍ Andréi Zaitsevskii; Renzo Cimiraglia 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 166 KB 👁 1 views

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

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

Calculation of NMR chemical shifts at se
Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals
✍ Jürgen Gauss 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 518 KB

Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated ~70 chemical shifts,

A fourth-order many-body perturbation th
A fourth-order many-body perturbation theory calculation of the first and second electric dipole hyperpolarizability of ammonia
✍ George Maroulis 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 517 KB

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