Keywords
Configuration interactionMultireference configuration interactionCoupling (piping)Simple (philosophy)Full configuration interactionComputational chemistryChemistryAtomic physicsPhysicsMaterials science
Affiliated Institutions
Related Publications
The covalent and ionic states of the xenon halides
The electronic states and spectroscopic properties of the xenon halides, XeX (where X=F, C1, Br, I), are characterized on the basis of ab initio configuration interaction calcul...
Contact Electron-Spin Coupling of Nuclear Magnetic Moments
The valence-bond theory for the contact electron-spin coupling of nuclear magnetic moments is used to calculate the proton-proton, proton-fluorine, and fluorine-fluorine couplin...
Polarization CI wavefunctions: the valence states of the NH radical
The polarization configuration interaction (POL–CI) wavefunction is described. Calculations are reported for the X 3Σ−, a 1Δ, b 1Σ+, A 3Π, and c 1Π states of the NH molecules in...
Electronic States of the Amide Group
The presence of a moderately strong band falling between the n→π* and π→π* (N→V1) transitions of the amide group has been observed for the first time. All-electron SCF calculati...
Spin–orbit coupling and inelastic transitions in collisions of O(1<i>D</i>) with Ar, Kr, and Xe
Inelastic collisions of O(1D) with Ar, Kr, and Xe have been treated in the multistate Landau–Zener and the close-coupling approximations. The coupling mechanism is spin–orbit mi...
Publication Info
- Year
- 1988
- Type
- article
- Volume
- 145
- Issue
- 6
- Pages
- 514-522
- Citations
- 2811
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
2811
OpenAlex
Cite This
Peter J. Knowles,
Hans‐Joachim Werner
(1988).
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations.
Chemical Physics Letters
, 145
(6)
, 514-522.
https://doi.org/10.1016/0009-2614(88)87412-8
Identifiers
- DOI
- 10.1016/0009-2614(88)87412-8