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BSSE-free SCF methods for intermolecular interactions

✍ Scribed by I. Mayer; P. R. Surján; Á. VibÓk

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
400 KB
Volume
36
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

A BSSE-free SCF algorithm for intermolec
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The simple and efficient a priori BSSE-free SCF method CHArF proposed in the previous parts of this series is extended to the case of open-shell systems treated at the single-determinant UHF level of theory. The appropriate equations were Ž q derived and sample calculations are presented on three di

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The simple BssE-free SCF method (CHA/F) introduced in the previous parts of this series is extended to the case of three subsystems, which may be either three weakly interacting molecules or a bimolecular system described by using bond functions. The CHA/F formalism is formulated in a more transpare

Second-order BSSE-free perturbation theo
Second-order BSSE-free perturbation theory: intermolecular interactions within supermolecular approach
✍ J. Noga; Á. Vibók 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 445 KB

BSSE-free second-order perturbation theory is developed and implemented within the supermolecular approach of intermolecular energy calculations. The theory is based upon the chemical Hamiltonian approach. Model calculations are reported for He2 and ( HF)2. The method should be a better alternative

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Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies
✍ Pierre Valiron; Ágnes Vibók; István Mayer 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 843 KB

## Abstract A systematic SCF study has been undertaken to compare the conventional __a posteriori__ Boys–Bernardi BSSE correction scheme with our recent CHA/F method in which BSSE is excluded in __a priori__ manner. Potential curves have been obtained for nine simple hydrogen‐bonded systems by usin