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Theoretical study on the size consistency of the second and third order energies of the multireference perturbation theory

✍ Scribed by FeiWu Chen

Book ID
107348616
Publisher
SP Science China Press
Year
2007
Tongue
English
Weight
447 KB
Volume
50
Category
Article
ISSN
1674-7291

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πŸ“œ SIMILAR VOLUMES

On the applicability of multireference s
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes
✍ NΓΊria Queralt; David Taratiel; Coen de Graaf; Rosa Caballol; Renzo Cimiraglia; C πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 232 KB

## Abstract The performance of multiconfigurational second‐order perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear complexes. Whereas CASPT2 gives satisfactory results for relatively strong magnetic couplings, the method shows important deviat