𝔖 Bobbio Scriptorium
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Improved intermolecular SCF theory and the BSSE problem

✍ Scribed by I. Mayer; P. R. Surján

Book ID
104582616
Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
844 KB
Volume
36
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Comparison of a posteriori and a priori
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

A BSSE-free SCF algorithm for intermolec
A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems
✍ G. Halász; Á. Vibók; S. Suhai 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 239 KB

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