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Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure

✍ Scribed by N. Gresh; P. Claverie; A. Pullman

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 573 KB
Volume: 16
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560160826

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📜 SIMILAR VOLUMES

Cation–ligand interactions: Reproduction

Cation–ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure

✍ N. Gresh; A. Pullman; P. Claverie 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 727 KB

Computations of intermolecular interacti

Computations of intermolecular interactions: Expansion of a charge-transfer energy contribution in the framework of an additive procedure. Applications to hydrogen-bonded systems

✍ N. Gresh; P. Claverie; A. Pullman 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 874 KB

## Abstract A procedure is given to derive an explicit charge‐transfer contribution from the Murrell–Randic–Williams formula, and to implement it in the framework of an additive procedure for the computation of intermolecular interaction energies, as a sum of electrostatic, repulsion, polarization,