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Reparametrization of claverie's method for intermolecular energy calculation

✍ Scribed by Ryszard Czerminski

Book ID
119116987
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
236 KB
Volume
170
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Perturbative ab initio calculations of i
Perturbative ab initio calculations of intermolecular energies. I. Method
✍ J. P. Daudey; P. Claverie; J. P. Malrieu πŸ“‚ Article πŸ“… 1974 πŸ› John Wiley and Sons 🌐 English βš– 794 KB

## Abstract Starting from a knowledge of approximate wave functions of the isolated molecules (or atoms) A and B, a method is proposed to build up a zeroth‐order ground state and excited configurations for the complex AB in which the molecular orbitals keep their local significance. The standard Ra

Practical improvements for the calculati
Practical improvements for the calculation of intermolecular energies
✍ Marie-Jose Huron; Pierre Claverie πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 536 KB

Practical improvements for the semi-empirical calculation of long-range and short-range energies between two arbitrary molecules are given. Interaction energies between molecules or' organic solvents are calculated and compared with experimental vaporization energies.