𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Local Orbital Equations for Excited States

✍ Scribed by A. B. Kunz

Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
366 KB
Volume
46
Category
Article
ISSN
0370-1972

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Previously, we have developed computationally tractable, local orbitals techniques for computing the charge density of the ground state of a crystal in the Hartree‐Fock limit. In the present paper, we extend our previous concepts to the question of the virtual orbitals of a Hartree‐Fock system. Such orbitals may become useful in constructing the states of excitons, excited states of impurity centers or for LCAO calculations of energy bands. These orbitals also provide a convenient basis for performing configuration interaction calculations. This is demonstrated in a simple case, that of the helium atom. Finally we develop equations for the virtual orbitals which are correct to first order in interatomic overlap.

πŸ“œ SIMILAR VOLUMES

Towards an accurate molecular orbital th
Towards an accurate molecular orbital theory for excited states: the benzene molecule
✍ BjΓΆrn O. Roos; Kerstin Andersson; Markus P. FΓΌlscher πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 819 KB

A computational scheme is proposed for ab initio calculations of electronic spectra of molecular systems. The scheme is firmly based on the different effects that determine the excitation energies and properties of the excited states. It aims to be accurate to better than 0.5 eV for excitation energ