✦ LIBER ✦

BSSE-free SCF theories: a comment

✍ Scribed by A. Hamza; Á. Vibók; G.J. Halász; I. Mayer

Book ID: 114143993
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 366 KB
Volume: 501-502
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00454-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

BSSE-free SCF methods for intermolecular

BSSE-free SCF methods for intermolecular interactions

✍ I. Mayer; P. R. Surján; Á. VibÓk 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 400 KB

Improved intermolecular SCF theory and t

Improved intermolecular SCF theory and the BSSE problem

✍ I. Mayer; P. R. Surján 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 844 KB

BSSE-Free SCF Algorithm for Treating Sev

BSSE-Free SCF Algorithm for Treating Several Weakly Interacting Systems

✍ Halász, G.; Vibók, Á.; Valiron, P.; Mayer, I. 📂 Article 📅 1996 🏛 American Chemical Society 🌐 English ⚖ 270 KB

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

Intermolecular SCF theory without BSSE:

Intermolecular SCF theory without BSSE: The equations and some applications for small systems

✍ Á. Vibók; I. Mayer 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 532 KB

Intermolecular SCF method without bsse:

Intermolecular SCF method without bsse: the closed-shell case

✍ I. Mayer; Á. Vibók 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 507 KB