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Calculation of one-electron properties using limited configuration interaction techniques

✍ Scribed by Krishnan Raghavachari; John A. Pople

Book ID
104580416
Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
269 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

One‐electron properties may be evaluated by configuration interaction methods using analytical differentiation of the total energy with respect to an external perturbation parameter. Dipole moments are reported using such a method for CO and H~2~CO. Inclusion of single substitutions does not change calculated dipole moments appreciably with this method. The differences between this method and the direct evaluation of an expectation value are discussed.

πŸ“œ SIMILAR VOLUMES

Calculation of the one-electron coupling
Calculation of the one-electron coupling coefficients in the configuration interaction method
✍ WΕ‚odzisΕ‚aw Duch πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 447 KB

Recently a new direct CI method was proposed by Siegbahn. In his approach a large list of formulas containing one-electron coupling coefficients is made, creating storage problems and high I/O rates. A method to calculate these coefficients is described and tests performed showing that on the CRAY-1