## Abstract A formalism for dealing with noncanonical Hartree–Fock spin orbitals is presented within the framework of many‐body perturbation theory. A test calculation on the planar methyl radical is carried out which displays certain features of open‐shell calculations and which demonstrates the v
Application of the many-body perturbation theory by using localized orbitals
✍ Scribed by Ede Kapuy; Zoltán Csépes; Cornelia Kozmutza
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 461 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-7608
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📜 SIMILAR VOLUMES
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,
The many-body perturbation theory techniques used by Kelly to cslcuiate "pair correhtion energies" have been implemented in a discrete orbital basis using a set of coupled non-linear equations. The methodology differs from the usual "independent pair" methods in that the pairs arc coupled by "rearra