𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comments on the geometric approximation to the second-order perturbed energies

✍ Scribed by Andrzej J. Sadlej

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
385 KB
Volume
58
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

It is shown that the idezs SimΓ―Iar to these behΓ―nd the ordinary gcometric approximation can be efficiently used to speed up the convergente of the coupled Hartree-Fock iterative procedure in the density matrix formalΓ―sm. The formulation of the geometrΓ―c approximation in the case of multiple perturbations is also considered and an alternative second-order energy formula is proposed. The validity of t&e upper bound formula for the error of the geometrΓ―c approximation derived by Burrows, is discussed.

πŸ“œ SIMILAR VOLUMES

Second-order approximation to the crack
Second-order approximation to the crack trajectory equation
✍ E. Viola; A. Piva πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 440 KB

According to an approach recently proposed [5], this analysis includes the second-order approximation in order to obtain the deviation of the extended crack tip from the original direction. The dependence of the curvature on the crack path upon the inplane stress fields and the derivatives of the st

The Cr2 potential energy curve studied w
The Cr2 potential energy curve studied with multiconfigurational second-order perturbation theory
✍ K. Andersson; B.O. Roos; P.-Γ…. Malmqvist; P.-O. Widmark πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 741 KB

The potential energy curve of the Crz ground state has been obtained by multiconfigurational second-order perturbation theory. In this study 6-8 singularities appear in the potential curve for bond distances ranging from 1.5 to 2.2 A. However, these singularities are weak enough to allow the determi